2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide

C19H17ClFN5O — CID 109309074

IUPAC2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
SMILESCN(CCc1ccncc1)C(=O)c1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H17ClFN5O/c1-26(11-7-13-4-8-22-9-5-13)18(27)17-6-10-23-19(25-17)24-14-2-3-16(21)15(20)12-14/h2-6,8-10,12H,7,11H2,1H3,(H,23,24,25)
InChIKeyWDMUIRBVHJVQPA-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.72
Rot. Bonds6

About 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide

2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide (PubChem CID 109309074) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
PubChem CID109309074
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
SMILESCN(CCc1ccncc1)C(=O)c1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H17ClFN5O/c1-26(11-7-13-4-8-22-9-5-13)18(27)17-6-10-23-19(25-17)24-14-2-3-16(21)15(20)12-14/h2-6,8-10,12H,7,11H2,1H3,(H,23,24,25)
InChIKeyWDMUIRBVHJVQPA-UHFFFAOYSA-N
XLogP3.72
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309090
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309098
2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109310867
N-methyl-N-(2-pyridin-4-ylethyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307463
4-(2,6-difluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 109214723
4-chloro-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 61051888
6-(3,4-difluoroanilino)-N,2-dimethyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109372375
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
2-(2,5-dimethoxyanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309086
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895691
2-N-(3-chlorophenyl)-6-N-methyl-6-N-(2-pyridin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109098702
4-[4-(dimethylamino)anilino]-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 109214711

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide (CID 109309074) is 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide is CN(CCc1ccncc1)C(=O)c1ccnc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
The InChIKey is WDMUIRBVHJVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c1-26(11-7-13-4-8-22-9-5-13)18(27)17-6-10-23-19(25-17)24-14-2-3-16(21)15(20)12-14/h2-6,8-10,12H,7,11H2,1H3,(H,23,24,25).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide?
2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).