(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
C99H100N20O7S — CID 158882526
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
SMILESC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccn2)c1.C#Cc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cccc(-c2cncc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cccc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(N2CCOCC2)C(=O)N1C
InChIInChI=1S/C23H26N4O2S.C19H19N5O.2C19H18N4O.C19H19N3O2/c1-4-5-16-10-17(14-25-13-16)18-11-19(30-15-18)23(2)12-20(24)26(3)22(28)21(23)27-6-8-29-9-7-27;1-4-6-13-7-5-8-14(9-13)15-11-21-12-16(22-15)19(2)10-17(25)24(3)18(20)23-19;1-4-13-7-5-8-14(11-13)15-9-6-10-16(21-15)19(2)12-17(24)23(3)18(20)22-19;1-4-13-6-5-7-14(10-13)16-11-15(8-9-21-16)19(2)12-17(24)23(3)18(20)22-19;1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19/h10-11,13-15,21,24H,6-9,12H2,1-3H3;5,7-9,11-12H,10H2,1-3H3,(H2,20,23);2*1,5-11H,12H2,2-3H3,(H2,20,22);5,7-10,12H,11H2,1-3H3,(H2,20,21)/b24-20-;;;;/t21?,23-;4*19-/m10000/s1
InChIKeyJDEYEBNEYSKJFA-HPNBWWBSSA-N
MW1714.09 g/mol
LogP11.84
Rot. Bonds11
About (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one (PubChem CID 158882526) has the molecular formula C99H100N20O7S and a molecular weight of 1714.09 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one.
Molecular Properties
| Compound Name | (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one |
|---|---|
| PubChem CID | 158882526 |
| Molecular Formula | C99H100N20O7S |
| Molecular Weight | 1714.09 g/mol |
| Exact Mass | 1712.78 |
| IUPAC Name | (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one |
| SMILES | C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccn2)c1.C#Cc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cccc(-c2cncc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cccc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(N2CCOCC2)C(=O)N1C |
| InChI | InChI=1S/C23H26N4O2S.C19H19N5O.2C19H18N4O.C19H19N3O2/c1-4-5-16-10-17(14-25-13-16)18-11-19(30-15-18)23(2)12-20(24)26(3)22(28)21(23)27-6-8-29-9-7-27;1-4-6-13-7-5-8-14(9-13)15-11-21-12-16(22-15)19(2)10-17(25)24(3)18(20)23-19;1-4-13-7-5-8-14(11-13)15-9-6-10-16(21-15)19(2)12-17(24)23(3)18(20)22-19;1-4-13-6-5-7-14(10-13)16-11-15(8-9-21-16)19(2)12-17(24)23(3)18(20)22-19;1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19/h10-11,13-15,21,24H,6-9,12H2,1-3H3;5,7-9,11-12H,10H2,1-3H3,(H2,20,23);2*1,5-11H,12H2,2-3H3,(H2,20,22);5,7-10,12H,11H2,1-3H3,(H2,20,21)/b24-20-;;;;/t21?,23-;4*19-/m10000/s1 |
| InChIKey | JDEYEBNEYSKJFA-HPNBWWBSSA-N |
| XLogP | 11.84 |
| TPSA | 368.98 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1714.09 |
| LogP ≤ 5 | 11.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one (CID 158882526) is (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one is C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccn2)c1.C#Cc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cccc(-c2cncc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cccc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(N2CCOCC2)C(=O)N1C.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
The InChIKey is JDEYEBNEYSKJFA-HPNBWWBSSA-N. The full InChI is InChI=1S/C23H26N4O2S.C19H19N5O.2C19H18N4O.C19H19N3O2/c1-4-5-16-10-17(14-25-13-16)18-11-19(30-15-18)23(2)12-20(24)26(3)22(28)21(23)27-6-8-29-9-7-27;1-4-6-13-7-5-8-14(9-13)15-11-21-12-16(22-15)19(2)10-17(25)24(3)18(20)23-19;1-4-13-7-5-8-14(11-13)15-9-6-10-16(21-15)19(2)12-17(24)23(3)18(20)22-19;1-4-13-6-5-7-14(10-13)16-11-15(8-9-21-16)19(2)12-17(24)23(3)18(20)22-19;1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19/h10-11,13-15,21,24H,6-9,12H2,1-3H3;5,7-9,11-12H,10H2,1-3H3,(H2,20,23);2*1,5-11H,12H2,2-3H3,(H2,20,22);5,7-10,12H,11H2,1-3H3,(H2,20,21)/b24-20-;;;;/t21?,23-;4*19-/m10000/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one has a molecular weight of 1714.09 g/mol, XLogP of 11.84, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[6-(3-prop-1-ynylphenyl)pyrazin-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[2-(3-ethynylphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[6-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-morpholin-4-yl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 158882526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158882526 — identifiers, structure, computed properties (public domain)
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