4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine

C13H21ClN4 — CID 64830311

IUPAC4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(N(CCCl)C2CCCC2)n1
InChIInChI=1S/C13H21ClN4/c1-17(2)13-15-9-7-12(16-13)18(10-8-14)11-5-3-4-6-11/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyFWTQGXBOEKBDLH-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.53
Rot. Bonds5

About 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine

4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine (PubChem CID 64830311) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
PubChem CID64830311
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(N(CCCl)C2CCCC2)n1
InChIInChI=1S/C13H21ClN4/c1-17(2)13-15-9-7-12(16-13)18(10-8-14)11-5-3-4-6-11/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyFWTQGXBOEKBDLH-UHFFFAOYSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine (CID 64830311) is 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nccc(N(CCCl)C2CCCC2)n1.
What is the InChIKey of 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is FWTQGXBOEKBDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-17(2)13-15-9-7-12(16-13)18(10-8-14)11-5-3-4-6-11/h7,9,11H,3-6,8,10H2,1-2H3.
What are the key properties of 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine?
4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 268.79 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloroethyl)-4-N-cyclopentyl-2-N,2-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 64830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).