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

C22H22N4OS — CID 69092804

IUPAC(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one
SMILESCc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4ccncc4)C(N)=N3)c2)c1
InChIInChI=1S/C22H22N4OS/c1-15-4-3-5-17(10-15)18-11-19(28-14-18)22(2)12-20(27)26(21(23)25-22)13-16-6-8-24-9-7-16/h3-11,14H,12-13H2,1-2H3,(H2,23,25)/t22-/m0/s1
InChIKeySWWLDVGPYLEXKT-QFIPXVFZSA-N
MW390.51 g/mol
LogP4.08
Rot. Bonds4

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

(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one (PubChem CID 69092804) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one
PubChem CID69092804
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one
SMILESCc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4ccncc4)C(N)=N3)c2)c1
InChIInChI=1S/C22H22N4OS/c1-15-4-3-5-17(10-15)18-11-19(28-14-18)22(2)12-20(27)26(21(23)25-22)13-16-6-8-24-9-7-16/h3-11,14H,12-13H2,1-2H3,(H2,23,25)/t22-/m0/s1
InChIKeySWWLDVGPYLEXKT-QFIPXVFZSA-N
XLogP4.08
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one
CID 69091189
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59388149
(6S)-2-amino-3,6-dimethyl-6-[4-(3-propan-2-yloxyphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59388228
(6S)-2-amino-3,6-dimethyl-6-[4-(3-piperidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 70128445
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one
CID 59389006
(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11580969
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 159661702
(6S)-2-amino-6-[4-(3-chloro-4-propan-2-yloxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388978
(6S)-2-amino-3,6-dimethyl-6-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-5H-pyrimidin-4-one
CID 69091188
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 23627211
(6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile
CID 160803979

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one (CID 69092804) is (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one is Cc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4ccncc4)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one?
The InChIKey is SWWLDVGPYLEXKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-4-3-5-17(10-15)18-11-19(28-14-18)22(2)12-20(27)26(21(23)25-22)13-16-6-8-24-9-7-16/h3-11,14H,12-13H2,1-2H3,(H2,23,25)/t22-/m0/s1.
What are the key properties of (6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one?
(6S)-2-amino-6-methyl-6-[4-(3-methylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one has a molecular weight of 390.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 69092804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).