(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one

C19H23N5O — CID 122647890

IUPAC(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
SMILESCC#CC(C)(C)c1nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[nH]1
InChIInChI=1S/C19H23N5O/c1-6-9-18(2,3)16-21-13-8-7-12(10-14(13)22-16)19(4)11-15(25)24(5)17(20)23-19/h7-8,10H,11H2,1-5H3,(H2,20,23)(H,21,22)/t19-/m0/s1
InChIKeyVNRBXKBYCREMEQ-IBGZPJMESA-N
MW337.43 g/mol
LogP2.26
Rot. Bonds2

About (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one (PubChem CID 122647890) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
PubChem CID122647890
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
SMILESCC#CC(C)(C)c1nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[nH]1
InChIInChI=1S/C19H23N5O/c1-6-9-18(2,3)16-21-13-8-7-12(10-14(13)22-16)19(4)11-15(25)24(5)17(20)23-19/h7-8,10H,11H2,1-5H3,(H2,20,23)(H,21,22)/t19-/m0/s1
InChIKeyVNRBXKBYCREMEQ-IBGZPJMESA-N
XLogP2.26
TPSA87.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
CID 122641617
2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
CID 135222105
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
CID 135222007
(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
CID 140886467
(6S)-2-amino-6-(3-bromo-2,3-dihydro-1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 91210918
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047
(6S)-2-amino-6-[3-(2,3-dihydrofuran-4-yl)-1H-indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89247983
(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59386823
N-[3-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzamide
CID 66644173
2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one
CID 135222114
(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 122647732

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one (CID 122647890) is (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one is CC#CC(C)(C)c1nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[nH]1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one?
The InChIKey is VNRBXKBYCREMEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N5O/c1-6-9-18(2,3)16-21-13-8-7-12(10-14(13)22-16)19(4)11-15(25)24(5)17(20)23-19/h7-8,10H,11H2,1-5H3,(H2,20,23)(H,21,22)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one has a molecular weight of 337.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 122647890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).