N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine

C12H20ClN3 — CID 63392292

IUPACN-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCN(CCCl)c1cc(C(C)C)ncn1
InChIInChI=1S/C12H20ClN3/c1-4-6-16(7-5-13)12-8-11(10(2)3)14-9-15-12/h8-10H,4-7H2,1-3H3
InChIKeyIWOGVVSSUSQMOM-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.06
Rot. Bonds6

About N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine

N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 63392292) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID63392292
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC NameN-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCN(CCCl)c1cc(C(C)C)ncn1
InChIInChI=1S/C12H20ClN3/c1-4-6-16(7-5-13)12-8-11(10(2)3)14-9-15-12/h8-10H,4-7H2,1-3H3
InChIKeyIWOGVVSSUSQMOM-UHFFFAOYSA-N
XLogP3.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine (CID 63392292) is N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine is CCCN(CCCl)c1cc(C(C)C)ncn1.
What is the InChIKey of N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is IWOGVVSSUSQMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-4-6-16(7-5-13)12-8-11(10(2)3)14-9-15-12/h8-10H,4-7H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine?
N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 241.77 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 63392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).