4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

C24H21ClFN7O2 — CID 156898989

IUPAC4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C24H21ClFN7O2/c1-13-20(22(34)27-10-14-11-28-33(2)12-14)21(16-5-3-4-6-17(16)25)31-23(29-13)32-24-30-18-8-7-15(26)9-19(18)35-24/h3-9,11-12,21H,10H2,1-2H3,(H,27,34)(H2,29,30,31,32)
InChIKeyNSCDNKHORDISMT-UHFFFAOYSA-N
MW493.93 g/mol
LogP4.06
Rot. Bonds5

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

4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898989) has the molecular formula C24H21ClFN7O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898989
Molecular FormulaC24H21ClFN7O2
Molecular Weight493.93 g/mol
Exact Mass493.14
IUPAC Name4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C24H21ClFN7O2/c1-13-20(22(34)27-10-14-11-28-33(2)12-14)21(16-5-3-4-6-17(16)25)31-23(29-13)32-24-30-18-8-7-15(26)9-19(18)35-24/h3-9,11-12,21H,10H2,1-2H3,(H,27,34)(H2,29,30,31,32)
InChIKeyNSCDNKHORDISMT-UHFFFAOYSA-N
XLogP4.06
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (CID 156898989) is 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.
What is the InChIKey of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is NSCDNKHORDISMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c1-13-20(22(34)27-10-14-11-28-33(2)12-14)21(16-5-3-4-6-17(16)25)31-23(29-13)32-24-30-18-8-7-15(26)9-19(18)35-24/h3-9,11-12,21H,10H2,1-2H3,(H,27,34)(H2,29,30,31,32).
What are the key properties of 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?
4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).