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2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

C24H22ClN7O2 — CID 155801528

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cncn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C24H22ClN7O2/c1-14-20(22(33)27-12-15-11-26-13-32(15)2)21(16-7-3-4-8-17(16)25)30-23(28-14)31-24-29-18-9-5-6-10-19(18)34-24/h3-11,13,21H,12H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyNQKGRBLUZXVPQU-UHFFFAOYSA-N
MW475.94 g/mol
LogP3.92
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 155801528) has the molecular formula C24H22ClN7O2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID155801528
Molecular FormulaC24H22ClN7O2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cncn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C24H22ClN7O2/c1-14-20(22(33)27-12-15-11-26-13-32(15)2)21(16-7-3-4-8-17(16)25)30-23(28-14)31-24-29-18-9-5-6-10-19(18)34-24/h3-11,13,21H,12H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyNQKGRBLUZXVPQU-UHFFFAOYSA-N
XLogP3.92
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.92
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-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (CID 155801528) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cncn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is NQKGRBLUZXVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O2/c1-14-20(22(33)27-12-15-11-26-13-32(15)2)21(16-7-3-4-8-17(16)25)30-23(28-14)31-24-29-18-9-5-6-10-19(18)34-24/h3-11,13,21H,12H2,1-2H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 475.94 g/mol, XLogP of 3.92, 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-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 155801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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