N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide

C21H20ClFN4O — CID 109268174

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C21H20ClFN4O/c1-12(2)16-6-4-5-13(3)19(16)27-21-24-10-14(11-25-21)20(28)26-15-7-8-18(23)17(22)9-15/h4-12H,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyVMUKZHNFADNDBO-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.70
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109268174) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID109268174
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C21H20ClFN4O/c1-12(2)16-6-4-5-13(3)19(16)27-21-24-10-14(11-25-21)20(28)26-15-7-8-18(23)17(22)9-15/h4-12H,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyVMUKZHNFADNDBO-UHFFFAOYSA-N
XLogP5.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109268147
N-(4-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268173
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
2-(2,6-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109268166
N-(2-chlorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268171
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268185
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266931
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
2-(4-acetamidoanilino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109269223

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 109268174) is N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide is Cc1cccc(C(C)C)c1Nc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is VMUKZHNFADNDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-12(2)16-6-4-5-13(3)19(16)27-21-24-10-14(11-25-21)20(28)26-15-7-8-18(23)17(22)9-15/h4-12H,1-3H3,(H,26,28)(H,24,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).