3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C24H22N4O2S — CID 89005404

IUPAC3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCOc1cccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1
InChIInChI=1S/C24H22N4O2S/c1-24(20-12-18(14-31-20)16-7-4-6-15(10-16)13-25)21(22(29)28(2)23(26)27-24)17-8-5-9-19(11-17)30-3/h4-12,14,21H,1-3H3,(H2,26,27)/t21-,24-/m1/s1
InChIKeyDYAFBNJPWKNWTO-ZJSXRUAMSA-N
MW430.53 g/mol
LogP4.08
Rot. Bonds4

About 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89005404) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID89005404
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCOc1cccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1
InChIInChI=1S/C24H22N4O2S/c1-24(20-12-18(14-31-20)16-7-4-6-15(10-16)13-25)21(22(29)28(2)23(26)27-24)17-8-5-9-19(11-17)30-3/h4-12,14,21H,1-3H3,(H2,26,27)/t21-,24-/m1/s1
InChIKeyDYAFBNJPWKNWTO-ZJSXRUAMSA-N
XLogP4.08
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89005404) is 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is COc1cccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is DYAFBNJPWKNWTO-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-24(20-12-18(14-31-20)16-7-4-6-15(10-16)13-25)21(22(29)28(2)23(26)27-24)17-8-5-9-19(11-17)30-3/h4-12,14,21H,1-3H3,(H2,26,27)/t21-,24-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 430.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89005404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).