N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide

C21H20ClFN4O — CID 109268205

IUPACN-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C21H20ClFN4O/c1-21(2,3)15-6-4-5-7-18(15)27-19(28)13-11-24-20(25-12-13)26-14-8-9-17(23)16(22)10-14/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyQZGNIBVMRWNJLF-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.56
Rot. Bonds4

About N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide

N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 109268205) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID109268205
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC NameN-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C21H20ClFN4O/c1-21(2,3)15-6-4-5-7-18(15)27-19(28)13-11-24-20(25-12-13)26-14-8-9-17(23)16(22)10-14/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyQZGNIBVMRWNJLF-UHFFFAOYSA-N
XLogP5.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109268225
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109269075
N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109262883
2-(3-chloro-4-methylanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268328
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
2-(3-chloro-4-fluoroanilino)-N-(2,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109269252
N-(2-tert-butylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109268208
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
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
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide (CID 109268205) is N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is QZGNIBVMRWNJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-21(2,3)15-6-4-5-7-18(15)27-19(28)13-11-24-20(25-12-13)26-14-8-9-17(23)16(22)10-14/h4-12H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).