2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

C26H19ClN8O2S — CID 156898927

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C26H19ClN8O2S/c1-14-20(22(36)32-26-35-34-23(38-26)15-7-6-12-28-13-15)21(16-8-2-3-9-17(16)27)31-24(29-14)33-25-30-18-10-4-5-11-19(18)37-25/h2-13,21H,1H3,(H,32,35,36)(H2,29,30,31,33)
InChIKeySUNVJLGLKMYYCX-UHFFFAOYSA-N
MW543.01 g/mol
LogP5.42
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898927) has the molecular formula C26H19ClN8O2S and a molecular weight of 543.01 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898927
Molecular FormulaC26H19ClN8O2S
Molecular Weight543.01 g/mol
Exact Mass542.10
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C26H19ClN8O2S/c1-14-20(22(36)32-26-35-34-23(38-26)15-7-6-12-28-13-15)21(16-8-2-3-9-17(16)27)31-24(29-14)33-25-30-18-10-4-5-11-19(18)37-25/h2-13,21H,1H3,(H,32,35,36)(H2,29,30,31,33)
InChIKeySUNVJLGLKMYYCX-UHFFFAOYSA-N
XLogP5.42
TPSA130.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.01
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-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-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898927) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is SUNVJLGLKMYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN8O2S/c1-14-20(22(36)32-26-35-34-23(38-26)15-7-6-12-28-13-15)21(16-8-2-3-9-17(16)27)31-24(29-14)33-25-30-18-10-4-5-11-19(18)37-25/h2-13,21H,1H3,(H,32,35,36)(H2,29,30,31,33).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 543.01 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).