4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile

C21H19N5O — CID 70135047

IUPAC4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
SMILESCc1cc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)ccc1C#N
InChIInChI=1S/C21H19N5O/c1-13-9-15(7-8-16(13)12-23)18-19(27)26(3)20(24)25-21(18,2)17-6-4-5-14(10-17)11-22/h4-10,18H,1-3H3,(H2,24,25)/t18?,21-/m1/s1
InChIKeyIEHIHYXMBLXLHH-BDPMCISCSA-N
MW357.42 g/mol
LogP2.52
Rot. Bonds2

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

4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile (PubChem CID 70135047) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
PubChem CID70135047
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
SMILESCc1cc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)ccc1C#N
InChIInChI=1S/C21H19N5O/c1-13-9-15(7-8-16(13)12-23)18-19(27)26(3)20(24)25-21(18,2)17-6-4-5-14(10-17)11-22/h4-10,18H,1-3H3,(H2,24,25)/t18?,21-/m1/s1
InChIKeyIEHIHYXMBLXLHH-BDPMCISCSA-N
XLogP2.52
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile 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 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile (CID 70135047) is 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile is Cc1cc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cccc(C#N)c2)ccc1C#N.
What is the InChIKey of 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile?
The InChIKey is IEHIHYXMBLXLHH-BDPMCISCSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-9-15(7-8-16(13)12-23)18-19(27)26(3)20(24)25-21(18,2)17-6-4-5-14(10-17)11-22/h4-10,18H,1-3H3,(H2,24,25)/t18?,21-/m1/s1.
What are the key properties of 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile?
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile is sourced from PubChem (CID 70135047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).