(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one

C20H20N4OS2 — CID 69091189

IUPAC(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one
SMILESCc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4nccs4)C(N)=N3)c2)c1
InChIInChI=1S/C20H20N4OS2/c1-13-4-3-5-14(8-13)15-9-16(27-12-15)20(2)10-18(25)24(19(21)23-20)11-17-22-6-7-26-17/h3-9,12H,10-11H2,1-2H3,(H2,21,23)/t20-/m0/s1
InChIKeyLBVFSCQTYGFPTO-FQEVSTJZSA-N
MW396.54 g/mol
LogP4.14
Rot. Bonds4

About (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one

(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one (PubChem CID 69091189) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one
PubChem CID69091189
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one
SMILESCc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4nccs4)C(N)=N3)c2)c1
InChIInChI=1S/C20H20N4OS2/c1-13-4-3-5-14(8-13)15-9-16(27-12-15)20(2)10-18(25)24(19(21)23-20)11-17-22-6-7-26-17/h3-9,12H,10-11H2,1-2H3,(H2,21,23)/t20-/m0/s1
InChIKeyLBVFSCQTYGFPTO-FQEVSTJZSA-N
XLogP4.14
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.14
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-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one (CID 69091189) is (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one is Cc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4nccs4)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one?
The InChIKey is LBVFSCQTYGFPTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13-4-3-5-14(8-13)15-9-16(27-12-15)20(2)10-18(25)24(19(21)23-20)11-17-22-6-7-26-17/h3-9,12H,10-11H2,1-2H3,(H2,21,23)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one?
(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 69091189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).