N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine

C16H19ClN4O — CID 2841999

IUPACN-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
SMILESCCCCOc1ccc(C=NNc2cc(Cl)nc(C)n2)cc1
InChIInChI=1S/C16H19ClN4O/c1-3-4-9-22-14-7-5-13(6-8-14)11-18-21-16-10-15(17)19-12(2)20-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20,21)
InChIKeyLHRBAUXWKXXQCT-UHFFFAOYSA-N
MW318.81 g/mol
LogP4.06
Rot. Bonds7

About N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine

N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine (PubChem CID 2841999) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
PubChem CID2841999
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC NameN-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
SMILESCCCCOc1ccc(C=NNc2cc(Cl)nc(C)n2)cc1
InChIInChI=1S/C16H19ClN4O/c1-3-4-9-22-14-7-5-13(6-8-14)11-18-21-16-10-15(17)19-12(2)20-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20,21)
InChIKeyLHRBAUXWKXXQCT-UHFFFAOYSA-N
XLogP4.06
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(6-chloro-2-methylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099282
2-[4-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472546
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
4-methyl-2-[(2E)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136726343
N-[(4-heptoxyphenyl)methylideneamino]-2-phenyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 3146370
N-[(4-butoxyphenyl)methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine
CID 2842180
6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 137318867
6-methyl-N-[(Z)-(4-pentoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110511992
4-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110505467
6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine
CID 155927940
2-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732880
6-methyl-5-[(2Z)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 7231540

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine (CID 2841999) is N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine is CCCCOc1ccc(C=NNc2cc(Cl)nc(C)n2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine?
The InChIKey is LHRBAUXWKXXQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-3-4-9-22-14-7-5-13(6-8-14)11-18-21-16-10-15(17)19-12(2)20-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine?
N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine has a molecular weight of 318.81 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine is sourced from PubChem (CID 2841999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).