2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide

C15H16ClFN4O — CID 109310867

IUPAC2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
SMILESCCN(CC)C(=O)c1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H16ClFN4O/c1-3-21(4-2)14(22)13-7-8-18-15(20-13)19-10-5-6-12(17)11(16)9-10/h5-9H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyFWBPUXBWQJTKCO-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.49
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide

2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide (PubChem CID 109310867) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
PubChem CID109310867
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC Name2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
SMILESCCN(CC)C(=O)c1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H16ClFN4O/c1-3-21(4-2)14(22)13-7-8-18-15(20-13)19-10-5-6-12(17)11(16)9-10/h5-9H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyFWBPUXBWQJTKCO-UHFFFAOYSA-N
XLogP3.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109310906
2-(3-chloro-4-fluoroanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309074
2-(3-chloro-4-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313014
2-(4-bromoanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109310871
2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316133
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
2-(3-chloro-4-methoxyanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109313017
2-(3-chloro-4-fluoroanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305444
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
2-(3-chloro-4-fluoroanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109317346
2-(3,4-dichloroanilino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332429
2-(3,4-dichloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295101

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide (CID 109310867) is 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide is CCN(CC)C(=O)c1ccnc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide?
The InChIKey is FWBPUXBWQJTKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-3-21(4-2)14(22)13-7-8-18-15(20-13)19-10-5-6-12(17)11(16)9-10/h5-9H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide?
2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide has a molecular weight of 322.77 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109310867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).