2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide

C16H18Cl2N4O — CID 109312180

IUPAC2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H18Cl2N4O/c1-2-3-4-8-19-15(23)14-7-9-20-16(22-14)21-11-5-6-12(17)13(18)10-11/h5-7,9-10H,2-4,8H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyREUZCONJKPSCPZ-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.45
Rot. Bonds7

About 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide

2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109312180) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109312180
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H18Cl2N4O/c1-2-3-4-8-19-15(23)14-7-9-20-16(22-14)21-11-5-6-12(17)13(18)10-11/h5-7,9-10H,2-4,8H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyREUZCONJKPSCPZ-UHFFFAOYSA-N
XLogP4.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.45
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

2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
2-(3,4-dichloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295101
2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312120
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307965
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
2-(3,5-dimethoxyanilino)-N-hexylpyrimidine-4-carboxamide
CID 143493343
2-(4-chloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295039
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
N-benzyl-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109303884
N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312009
2-[4-chloro-2-(trifluoromethyl)anilino]-N-pentylpyrimidine-4-carboxamide
CID 109312178

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide (CID 109312180) is 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1ccnc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is REUZCONJKPSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O/c1-2-3-4-8-19-15(23)14-7-9-20-16(22-14)21-11-5-6-12(17)13(18)10-11/h5-7,9-10H,2-4,8H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide?
2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 353.25 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109312180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).