N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide

C16H18Cl2N4O — CID 109320778

IUPACN-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(C)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H18Cl2N4O/c1-3-4-7-19-15(23)14-8-10(2)20-16(22-14)21-11-5-6-12(17)13(18)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyLYPTVGOLJSJRIK-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.37
Rot. Bonds6

About N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide

N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109320778) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109320778
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC NameN-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(C)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H18Cl2N4O/c1-3-4-7-19-15(23)14-8-10(2)20-16(22-14)21-11-5-6-12(17)13(18)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyLYPTVGOLJSJRIK-UHFFFAOYSA-N
XLogP4.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109320769
2-(3,4-dichloroanilino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320398
N-butyl-2-(3-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109320719
2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109332541
2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312180
2-(3,4-dichloroanilino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332429
N-butyl-2-(4-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109320721
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
2-(3,5-dichloroanilino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319236
2-(4-ethylanilino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319158
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
2-(3,4-dichloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295101

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide (CID 109320778) is N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide is CCCCNC(=O)c1cc(C)nc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is LYPTVGOLJSJRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O/c1-3-4-7-19-15(23)14-8-10(2)20-16(22-14)21-11-5-6-12(17)13(18)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide?
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 353.25 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109320778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).