N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide

C22H22F2N4O — CID 109336685

IUPACN-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C(C)(C)C)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C22H22F2N4O/c1-13-11-19(20(29)26-17-8-6-5-7-15(17)22(2,3)4)28-21(25-13)27-18-10-9-14(23)12-16(18)24/h5-12H,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyYFSBHLQYUIAHAM-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.36
Rot. Bonds4

About N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide

N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109336685) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109336685
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC NameN-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C(C)(C)C)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C22H22F2N4O/c1-13-11-19(20(29)26-17-8-6-5-7-15(17)22(2,3)4)28-21(25-13)27-18-10-9-14(23)12-16(18)24/h5-12H,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyYFSBHLQYUIAHAM-UHFFFAOYSA-N
XLogP5.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-tert-butylphenyl)-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336679
2-(2,4-difluoroanilino)-6-methyl-N-(2-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109337718
N-(2,4-difluorophenyl)-2-(2-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336207
2-(2,4-difluoroanilino)-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335795
2-(2,4-difluoroanilino)-6-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109336625
N-(4-fluorophenyl)-6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109336915
2-(3,4-difluoroanilino)-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338103
2-(2-fluoroanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336731
2-(2-tert-butylanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336670
N-(2,6-difluorophenyl)-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336774
N-(2-fluorophenyl)-6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109336831
2-(2,4-difluoroanilino)-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109325164

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide (CID 109336685) is N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccccc2C(C)(C)C)nc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is YFSBHLQYUIAHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-13-11-19(20(29)26-17-8-6-5-7-15(17)22(2,3)4)28-21(25-13)27-18-10-9-14(23)12-16(18)24/h5-12H,1-4H3,(H,26,29)(H,25,27,28).
What are the key properties of N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide?
N-(2-tert-butylphenyl)-2-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 5.36, 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-(2,4-difluoroanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109336685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).