(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C17H20N4O2S — CID 59389045

IUPAC(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2C)c1
InChIInChI=1S/C17H20N4O2S/c1-10-13(11-5-12(23-4)8-19-7-11)9-24-15(10)17(2)6-14(22)21(3)16(18)20-17/h5,7-9H,6H2,1-4H3,(H2,18,20)/t17-/m0/s1
InChIKeyKSUYQSUVFLBSNU-KRWDZBQOSA-N
MW344.44 g/mol
LogP2.52
Rot. Bonds3

About (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59389045) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59389045
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2C)c1
InChIInChI=1S/C17H20N4O2S/c1-10-13(11-5-12(23-4)8-19-7-11)9-24-15(10)17(2)6-14(22)21(3)16(18)20-17/h5,7-9H,6H2,1-4H3,(H2,18,20)/t17-/m0/s1
InChIKeyKSUYQSUVFLBSNU-KRWDZBQOSA-N
XLogP2.52
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59389045) is (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is COc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2C)c1.
What is the InChIKey of (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is KSUYQSUVFLBSNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-13(11-5-12(23-4)8-19-7-11)9-24-15(10)17(2)6-14(22)21(3)16(18)20-17/h5,7-9H,6H2,1-4H3,(H2,18,20)/t17-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 344.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)-3-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59389045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).