6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

C22H21F5N6O — CID 90315127

IUPAC6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(N(C)c2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H21F5N6O/c1-32(2)7-6-29-21(34)17-10-19(33(3)18-5-4-15(23)9-16(18)24)31-20(30-17)13-8-14(12-28-11-13)22(25,26)27/h4-5,8-12H,6-7H2,1-3H3,(H,29,34)
InChIKeyHJYHYTOSXKALHT-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.89
Rot. Bonds7

About 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 90315127) has the molecular formula C22H21F5N6O and a molecular weight of 480.44 g/mol. Its IUPAC name is 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID90315127
Molecular FormulaC22H21F5N6O
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(N(C)c2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H21F5N6O/c1-32(2)7-6-29-21(34)17-10-19(33(3)18-5-4-15(23)9-16(18)24)31-20(30-17)13-8-14(12-28-11-13)22(25,26)27/h4-5,8-12H,6-7H2,1-3H3,(H,29,34)
InChIKeyHJYHYTOSXKALHT-UHFFFAOYSA-N
XLogP3.89
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-3-oxopropyl)-6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 159515689
6-[(2,4-difluorophenyl)methylamino]-N,N-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71185926
N-[2-(dimethylamino)ethyl]-6-(N-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853685
6-[(2,4-difluorophenyl)methylamino]-N-(2-pyridin-3-ylethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 71204123
N-(2-acetamidoethyl)-6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 90328469
5-(2,4-difluoroanilino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 109229244
N-[5-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-5-oxopentyl]acetamide
CID 159334303
N-[2-(dimethylamino)ethyl]-6-fluoroquinoline-2-carboxamide
CID 110464430
6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
CID 71186154
2-(2,4-difluoroanilino)-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109325164
2-[(2,4-difluorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 24712990
2-N-[2-(dimethylamino)ethyl]-6-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109096385

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (CID 90315127) is 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is CN(C)CCNC(=O)c1cc(N(C)c2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is HJYHYTOSXKALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O/c1-32(2)7-6-29-21(34)17-10-19(33(3)18-5-4-15(23)9-16(18)24)31-20(30-17)13-8-14(12-28-11-13)22(25,26)27/h4-5,8-12H,6-7H2,1-3H3,(H,29,34).
What are the key properties of 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 480.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoro-N-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90315127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).