N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine

C14H17ClN4 — CID 117211122

IUPACN'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine
SMILESCc1ncc(NCCCN)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN4/c1-10-18-9-13(17-7-3-6-16)14(19-10)11-4-2-5-12(15)8-11/h2,4-5,8-9,17H,3,6-7,16H2,1H3
InChIKeyHTPHQBLSVHHQOU-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.87
Rot. Bonds5

About N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine

N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine (PubChem CID 117211122) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine
PubChem CID117211122
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC NameN'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine
SMILESCc1ncc(NCCCN)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN4/c1-10-18-9-13(17-7-3-6-16)14(19-10)11-4-2-5-12(15)8-11/h2,4-5,8-9,17H,3,6-7,16H2,1H3
InChIKeyHTPHQBLSVHHQOU-UHFFFAOYSA-N
XLogP2.87
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine (CID 117211122) is N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine is Cc1ncc(NCCCN)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine?
The InChIKey is HTPHQBLSVHHQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-10-18-9-13(17-7-3-6-16)14(19-10)11-4-2-5-12(15)8-11/h2,4-5,8-9,17H,3,6-7,16H2,1H3.
What are the key properties of N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine?
N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine has a molecular weight of 276.77 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 117211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).