2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C22H24ClN7O2 — CID 46926081

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC2CCCC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C22H24ClN7O2/c1-12-17(20(31)25-13-7-3-4-8-13)19(18-14(23)11-30(2)29-18)27-21(24-12)28-22-26-15-9-5-6-10-16(15)32-22/h5-6,9-11,13,19H,3-4,7-8H2,1-2H3,(H,25,31)(H2,24,26,27,28)
InChIKeyJWPAJWSJRLXHTB-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.66
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926081) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926081
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC2CCCC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C22H24ClN7O2/c1-12-17(20(31)25-13-7-3-4-8-13)19(18-14(23)11-30(2)29-18)27-21(24-12)28-22-26-15-9-5-6-10-16(15)32-22/h5-6,9-11,13,19H,3-4,7-8H2,1-2H3,(H,25,31)(H2,24,26,27,28)
InChIKeyJWPAJWSJRLXHTB-UHFFFAOYSA-N
XLogP3.66
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-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-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926081) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NC2CCCC2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is JWPAJWSJRLXHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-12-17(20(31)25-13-7-3-4-8-13)19(18-14(23)11-30(2)29-18)27-21(24-12)28-22-26-15-9-5-6-10-16(15)32-22/h5-6,9-11,13,19H,3-4,7-8H2,1-2H3,(H,25,31)(H2,24,26,27,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.66, 4 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-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).