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

C28H22ClN7O2 — CID 156898647

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(-n3cccn3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C28H22ClN7O2/c1-17-24(26(37)32-18-11-13-19(14-12-18)36-16-6-15-30-36)25(20-7-2-3-8-21(20)29)34-27(31-17)35-28-33-22-9-4-5-10-23(22)38-28/h2-16,25H,1H3,(H,32,37)(H2,31,33,34,35)
InChIKeyXXLIXOJDGLQVLB-UHFFFAOYSA-N
MW523.98 g/mol
LogP5.69
Rot. Bonds5

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

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898647) has the molecular formula C28H22ClN7O2 and a molecular weight of 523.98 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898647
Molecular FormulaC28H22ClN7O2
Molecular Weight523.98 g/mol
Exact Mass523.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(-n3cccn3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C28H22ClN7O2/c1-17-24(26(37)32-18-11-13-19(14-12-18)36-16-6-15-30-36)25(20-7-2-3-8-21(20)29)34-27(31-17)35-28-33-22-9-4-5-10-23(22)38-28/h2-16,25H,1H3,(H,32,37)(H2,31,33,34,35)
InChIKeyXXLIXOJDGLQVLB-UHFFFAOYSA-N
XLogP5.69
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898647) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(-n3cccn3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is XXLIXOJDGLQVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O2/c1-17-24(26(37)32-18-11-13-19(14-12-18)36-16-6-15-30-36)25(20-7-2-3-8-21(20)29)34-27(31-17)35-28-33-22-9-4-5-10-23(22)38-28/h2-16,25H,1H3,(H,32,37)(H2,31,33,34,35).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 5.69, 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-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).