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

C13H15ClN4 — CID 117211119

IUPACN'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine
SMILESNCCCNc1cncnc1-c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4/c14-11-4-1-3-10(7-11)13-12(8-16-9-18-13)17-6-2-5-15/h1,3-4,7-9,17H,2,5-6,15H2
InChIKeyAZZNFXLXJKIXMN-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.56
Rot. Bonds5

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

N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine (PubChem CID 117211119) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine
PubChem CID117211119
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC NameN'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine
SMILESNCCCNc1cncnc1-c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4/c14-11-4-1-3-10(7-11)13-12(8-16-9-18-13)17-6-2-5-15/h1,3-4,7-9,17H,2,5-6,15H2
InChIKeyAZZNFXLXJKIXMN-UHFFFAOYSA-N
XLogP2.56
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine (CID 117211119) is N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine is NCCCNc1cncnc1-c1cccc(Cl)c1.
What is the InChIKey of N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine?
The InChIKey is AZZNFXLXJKIXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-11-4-1-3-10(7-11)13-12(8-16-9-18-13)17-6-2-5-15/h1,3-4,7-9,17H,2,5-6,15H2.
What are the key properties of N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine?
N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine has a molecular weight of 262.74 g/mol, XLogP of 2.56, 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)pyrimidin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 117211119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).