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

C21H21FN4O — CID 109357781

IUPACN-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc(Nc3ccccc3F)ncn2)cc1
InChIInChI=1S/C21H21FN4O/c1-21(2,3)14-8-10-15(11-9-14)25-20(27)18-12-19(24-13-23-18)26-17-7-5-4-6-16(17)22/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyATBOIZDIVTWDIY-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.91
Rot. Bonds4

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

N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109357781) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
PubChem CID109357781
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc(Nc3ccccc3F)ncn2)cc1
InChIInChI=1S/C21H21FN4O/c1-21(2,3)14-8-10-15(11-9-14)25-20(27)18-12-19(24-13-23-18)26-17-7-5-4-6-16(17)22/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyATBOIZDIVTWDIY-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

N-(4-acetylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357824
6-(2-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109357645
6-(2-tert-butylanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109357737
6-(2,4-difluoroanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358027
N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109357788
N-(4-chlorophenyl)-6-(2-ethylanilino)pyrimidine-4-carboxamide
CID 109357249
N-(2-tert-butylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357752
6-(2,4-difluoroanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356328
6-(2-ethoxyanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358001
N-(4-chlorophenyl)-6-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109358268
N-(5-chloro-2-methoxyphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357807
6-(2,4-difluoroanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357398

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide (CID 109357781) is N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cc(Nc3ccccc3F)ncn2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is ATBOIZDIVTWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-21(2,3)14-8-10-15(11-9-14)25-20(27)18-12-19(24-13-23-18)26-17-7-5-4-6-16(17)22/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide?
N-(4-tert-butylphenyl)-6-(2-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-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109357781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).