N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine

C13H21ClN4 — CID 105370083

IUPACN'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine
SMILESClc1cncnc1NCCNC1CCCCCC1
InChIInChI=1S/C13H21ClN4/c14-12-9-15-10-18-13(12)17-8-7-16-11-5-3-1-2-4-6-11/h9-11,16H,1-8H2,(H,15,17,18)
InChIKeyYKCXERXCVKZOID-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.85
Rot. Bonds5

About N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine

N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine (PubChem CID 105370083) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine
PubChem CID105370083
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC NameN'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine
SMILESClc1cncnc1NCCNC1CCCCCC1
InChIInChI=1S/C13H21ClN4/c14-12-9-15-10-18-13(12)17-8-7-16-11-5-3-1-2-4-6-11/h9-11,16H,1-8H2,(H,15,17,18)
InChIKeyYKCXERXCVKZOID-UHFFFAOYSA-N
XLogP2.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.85
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'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine?
The IUPAC name of N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine (CID 105370083) is N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine.
What is the SMILES notation for N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine?
The canonical SMILES for N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine is Clc1cncnc1NCCNC1CCCCCC1.
What is the InChIKey of N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine?
The InChIKey is YKCXERXCVKZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c14-12-9-15-10-18-13(12)17-8-7-16-11-5-3-1-2-4-6-11/h9-11,16H,1-8H2,(H,15,17,18).
What are the key properties of N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine?
N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine has a molecular weight of 268.79 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine is sourced from PubChem (CID 105370083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).