N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide

C21H21FN4O — CID 109357752

IUPACN-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cc(Nc2ccc(F)cc2)ncn1
InChIInChI=1S/C21H21FN4O/c1-21(2,3)16-6-4-5-7-17(16)26-20(27)18-12-19(24-13-23-18)25-15-10-8-14(22)9-11-15/h4-13H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyGWDPZUDSWZCTAI-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.91
Rot. Bonds4

About N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide

N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109357752) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
PubChem CID109357752
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cc(Nc2ccc(F)cc2)ncn1
InChIInChI=1S/C21H21FN4O/c1-21(2,3)16-6-4-5-7-17(16)26-20(27)18-12-19(24-13-23-18)25-15-10-8-14(22)9-11-15/h4-13H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyGWDPZUDSWZCTAI-UHFFFAOYSA-N
XLogP4.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-tert-butylanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109357737
N-(2-tert-butylphenyl)-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348315
N-(2-tert-butylphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109357754
N-(2,3-dimethylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357205
N-(2-tert-butylphenyl)-6-[(2-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348071
N-(2-tert-butylphenyl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338352
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
6-(4-fluoroanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109357987
6-anilino-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355773
N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357781
N-(2,5-dichlorophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357976
6-(3-methoxyanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109358798

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide (CID 109357752) is N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1cc(Nc2ccc(F)cc2)ncn1.
What is the InChIKey of N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is GWDPZUDSWZCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-21(2,3)16-6-4-5-7-17(16)26-20(27)18-12-19(24-13-23-18)25-15-10-8-14(22)9-11-15/h4-13H,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide?
N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 4.91, 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)-6-(4-fluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109357752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).