N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C63H80N12O6S — CID 161141742

IUPACN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESC=CCOc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cncnc3)C2)N=C1N.COCc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C24H36N6O2.C21H23N3O2.C18H21N3O2S/c1-30-22(32)24(29-23(30)25,11-10-17-6-3-2-4-7-17)13-18-8-5-9-20(12-18)28-21(31)19-14-26-16-27-15-19;1-4-11-26-18-10-6-8-16(13-18)15-7-5-9-17(12-15)21(2)14-19(25)24(3)20(22)23-21;1-18(9-16(22)21(2)17(19)20-18)15-8-14(11-24-15)13-6-4-5-12(7-13)10-23-3/h14-18,20H,2-13H2,1H3,(H2,25,29)(H,28,31);4-10,12-13H,1,11,14H2,2-3H3,(H2,22,23);4-8,11H,9-10H2,1-3H3,(H2,19,20)/t18-,20+,24+;21-;18-/m000/s1
InChIKeyUNNNMMGESGVUAN-HXPCGVJWSA-N
MW1133.48 g/mol
LogP9.31
Rot. Bonds16

About N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 161141742) has the molecular formula C63H80N12O6S and a molecular weight of 1133.48 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID161141742
Molecular FormulaC63H80N12O6S
Molecular Weight1133.48 g/mol
Exact Mass1132.60
IUPAC NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESC=CCOc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cncnc3)C2)N=C1N.COCc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C24H36N6O2.C21H23N3O2.C18H21N3O2S/c1-30-22(32)24(29-23(30)25,11-10-17-6-3-2-4-7-17)13-18-8-5-9-20(12-18)28-21(31)19-14-26-16-27-15-19;1-4-11-26-18-10-6-8-16(13-18)15-7-5-9-17(12-15)21(2)14-19(25)24(3)20(22)23-21;1-18(9-16(22)21(2)17(19)20-18)15-8-14(11-24-15)13-6-4-5-12(7-13)10-23-3/h14-18,20H,2-13H2,1H3,(H2,25,29)(H,28,31);4-10,12-13H,1,11,14H2,2-3H3,(H2,22,23);4-8,11H,9-10H2,1-3H3,(H2,19,20)/t18-,20+,24+;21-;18-/m000/s1
InChIKeyUNNNMMGESGVUAN-HXPCGVJWSA-N
XLogP9.31
TPSA249.41 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.48
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 161141742) is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is C=CCOc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cncnc3)C2)N=C1N.COCc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is UNNNMMGESGVUAN-HXPCGVJWSA-N. The full InChI is InChI=1S/C24H36N6O2.C21H23N3O2.C18H21N3O2S/c1-30-22(32)24(29-23(30)25,11-10-17-6-3-2-4-7-17)13-18-8-5-9-20(12-18)28-21(31)19-14-26-16-27-15-19;1-4-11-26-18-10-6-8-16(13-18)15-7-5-9-17(12-15)21(2)14-19(25)24(3)20(22)23-21;1-18(9-16(22)21(2)17(19)20-18)15-8-14(11-24-15)13-6-4-5-12(7-13)10-23-3/h14-18,20H,2-13H2,1H3,(H2,25,29)(H,28,31);4-10,12-13H,1,11,14H2,2-3H3,(H2,22,23);4-8,11H,9-10H2,1-3H3,(H2,19,20)/t18-,20+,24+;21-;18-/m000/s1.
What are the key properties of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1133.48 g/mol, XLogP of 9.31, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-2-enoxyphenyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-[3-(methoxymethyl)phenyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 161141742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).