N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide

C17H21ClN4O — CID 109263900

IUPACN-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(Nc2cccc(Cl)c2C)nc1
InChIInChI=1S/C17H21ClN4O/c1-4-5-9-22(3)16(23)13-10-19-17(20-11-13)21-15-8-6-7-14(18)12(15)2/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyLLXKIBHADIDCIY-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.05
Rot. Bonds6

About N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide

N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide (PubChem CID 109263900) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
PubChem CID109263900
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(Nc2cccc(Cl)c2C)nc1
InChIInChI=1S/C17H21ClN4O/c1-4-5-9-22(3)16(23)13-10-19-17(20-11-13)21-15-8-6-7-14(18)12(15)2/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyLLXKIBHADIDCIY-UHFFFAOYSA-N
XLogP4.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-(5-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109263901
N-butyl-N-methyl-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109263888
N-butyl-6-(2,3-dichloroanilino)-N-methylpyridine-3-carboxamide
CID 109161592
N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258381
2-(3-chloro-2-methylanilino)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247769
N-butyl-2-(2-methoxy-5-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109263915
2-(4-bromo-3-methylanilino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263948
2-(2,3-dimethylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-5-carboxamide
CID 109260609
methyl 4-[[5-[butyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109263930
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
N-(3-chloro-2-methylphenyl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267368
N-butyl-5-(2,3-dichloroanilino)-N-methylpyrazine-2-carboxamide
CID 109288331

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide (CID 109263900) is N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide is CCCCN(C)C(=O)c1cnc(Nc2cccc(Cl)c2C)nc1.
What is the InChIKey of N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide?
The InChIKey is LLXKIBHADIDCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-4-5-9-22(3)16(23)13-10-19-17(20-11-13)21-15-8-6-7-14(18)12(15)2/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21).
What are the key properties of N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide?
N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 109263900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).