N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine

C12H20ClN3O — CID 112639176

IUPACN-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine
SMILESCCCCN(CCCl)c1nccc(OCC)n1
InChIInChI=1S/C12H20ClN3O/c1-3-5-9-16(10-7-13)12-14-8-6-11(15-12)17-4-2/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyHRMDSJWVKRIAKS-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.72
Rot. Bonds8

About N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine

N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine (PubChem CID 112639176) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine
PubChem CID112639176
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine
SMILESCCCCN(CCCl)c1nccc(OCC)n1
InChIInChI=1S/C12H20ClN3O/c1-3-5-9-16(10-7-13)12-14-8-6-11(15-12)17-4-2/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyHRMDSJWVKRIAKS-UHFFFAOYSA-N
XLogP2.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.72
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 N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine (CID 112639176) is N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine is CCCCN(CCCl)c1nccc(OCC)n1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine?
The InChIKey is HRMDSJWVKRIAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-5-9-16(10-7-13)12-14-8-6-11(15-12)17-4-2/h6,8H,3-5,7,9-10H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine?
N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine is sourced from PubChem (CID 112639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).