4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine

C13H15ClN4O — CID 66333720

IUPAC4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCCOc1cc(Nc2cc(N)ccc2Cl)nc(C)n1
InChIInChI=1S/C13H15ClN4O/c1-3-19-13-7-12(16-8(2)17-13)18-11-6-9(15)4-5-10(11)14/h4-7H,3,15H2,1-2H3,(H,16,17,18)
InChIKeyIARLVJBUIDPMCI-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.16
Rot. Bonds4

About 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine

4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 66333720) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine
PubChem CID66333720
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCCOc1cc(Nc2cc(N)ccc2Cl)nc(C)n1
InChIInChI=1S/C13H15ClN4O/c1-3-19-13-7-12(16-8(2)17-13)18-11-6-9(15)4-5-10(11)14/h4-7H,3,15H2,1-2H3,(H,16,17,18)
InChIKeyIARLVJBUIDPMCI-UHFFFAOYSA-N
XLogP3.16
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine 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

4-chloro-3-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,3-diamine
CID 115973365
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
6-chloro-N-(2-chloro-5-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 55079735
methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate
CID 66286908
N-[(2-chlorophenyl)methyl]-6-ethoxy-2-methylpyrimidin-4-amine
CID 66324628
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
4-chloro-3-N-pyridin-2-ylbenzene-1,3-diamine
CID 61013980
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
6-ethoxy-2-methyl-N-(2-methylcyclopropyl)pyrimidin-4-amine
CID 66326709
4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
CID 106973176
4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 61013625

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine (CID 66333720) is 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine is CCOc1cc(Nc2cc(N)ccc2Cl)nc(C)n1.
What is the InChIKey of 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is IARLVJBUIDPMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-3-19-13-7-12(16-8(2)17-13)18-11-6-9(15)4-5-10(11)14/h4-7H,3,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine?
4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 278.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 66333720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).