2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide

C23H19ClN6O2S — CID 156898657

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C23H19ClN6O2S/c1-13-19(21(31)26-11-14-10-25-12-33-14)20(15-6-2-3-7-16(15)24)29-22(27-13)30-23-28-17-8-4-5-9-18(17)32-23/h2-10,12,20H,11H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeyMWBBFAAIRMTVAB-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.64
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898657) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898657
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C23H19ClN6O2S/c1-13-19(21(31)26-11-14-10-25-12-33-14)20(15-6-2-3-7-16(15)24)29-22(27-13)30-23-28-17-8-4-5-9-18(17)32-23/h2-10,12,20H,11H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeyMWBBFAAIRMTVAB-UHFFFAOYSA-N
XLogP4.64
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide 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 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898657) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is MWBBFAAIRMTVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c1-13-19(21(31)26-11-14-10-25-12-33-14)20(15-6-2-3-7-16(15)24)29-22(27-13)30-23-28-17-8-4-5-9-18(17)32-23/h2-10,12,20H,11H2,1H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 478.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).