N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C23H21N5O2S — CID 137278194

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)n1
InChIInChI=1S/C23H21N5O2S/c1-14-13-15(2)25-23(24-14)31-17-9-7-16(8-10-17)26-21(29)12-11-20-27-19-6-4-3-5-18(19)22(30)28-20/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyCAAPCUOBARAKEA-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.05
Rot. Bonds6

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 137278194) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID137278194
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)n1
InChIInChI=1S/C23H21N5O2S/c1-14-13-15(2)25-23(24-14)31-17-9-7-16(8-10-17)26-21(29)12-11-20-27-19-6-4-3-5-18(19)22(30)28-20/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyCAAPCUOBARAKEA-UHFFFAOYSA-N
XLogP4.05
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide 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 N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 137278194) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is Cc1cc(C)nc(Sc2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is CAAPCUOBARAKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-13-15(2)25-23(24-14)31-17-9-7-16(8-10-17)26-21(29)12-11-20-27-19-6-4-3-5-18(19)22(30)28-20/h3-10,13H,11-12H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 431.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 137278194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).