(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one

C18H18N4O2S — CID 122647804

IUPAC(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
SMILESCC#Cc1cnc2scc(C(=O)C[C@]3(C)CC(=O)N(C)C(N)=N3)c2c1
InChIInChI=1S/C18H18N4O2S/c1-4-5-11-6-12-13(10-25-16(12)20-9-11)14(23)7-18(2)8-15(24)22(3)17(19)21-18/h6,9-10H,7-8H2,1-3H3,(H2,19,21)/t18-/m1/s1
InChIKeyVFRGIQXWCLRANU-GOSISDBHSA-N
MW354.44 g/mol
LogP2.18
Rot. Bonds3

About (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one

(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one (PubChem CID 122647804) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
PubChem CID122647804
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
SMILESCC#Cc1cnc2scc(C(=O)C[C@]3(C)CC(=O)N(C)C(N)=N3)c2c1
InChIInChI=1S/C18H18N4O2S/c1-4-5-11-6-12-13(10-25-16(12)20-9-11)14(23)7-18(2)8-15(24)22(3)17(19)21-18/h6,9-10H,7-8H2,1-3H3,(H2,19,21)/t18-/m1/s1
InChIKeyVFRGIQXWCLRANU-GOSISDBHSA-N
XLogP2.18
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
CID 135222088
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545
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-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867104
(6S)-2-amino-6-(3-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 122641630
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-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
CID 69087432
(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 73351114
(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 122647732
2-amino-3,6,6-trimethyl-5H-pyrimidin-4-one
CID 145461138
(6S)-2-amino-6-(4-cyclopropylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59386803

Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
The IUPAC name of (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one (CID 122647804) is (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
The canonical SMILES for (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one is CC#Cc1cnc2scc(C(=O)C[C@]3(C)CC(=O)N(C)C(N)=N3)c2c1.
What is the InChIKey of (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
The InChIKey is VFRGIQXWCLRANU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-4-5-11-6-12-13(10-25-16(12)20-9-11)14(23)7-18(2)8-15(24)22(3)17(19)21-18/h6,9-10H,7-8H2,1-3H3,(H2,19,21)/t18-/m1/s1.
What are the key properties of (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one?
(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 122647804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).