N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine

C12H20ClN3O — CID 66333214

IUPACN-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
SMILESCCCOc1cc(N(CCC)CCCl)ncn1
InChIInChI=1S/C12H20ClN3O/c1-3-6-16(7-5-13)11-9-12(15-10-14-11)17-8-4-2/h9-10H,3-8H2,1-2H3
InChIKeyUVHJSVYBYXAMMH-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.72
Rot. Bonds8

About N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine

N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine (PubChem CID 66333214) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
PubChem CID66333214
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
SMILESCCCOc1cc(N(CCC)CCCl)ncn1
InChIInChI=1S/C12H20ClN3O/c1-3-6-16(7-5-13)11-9-12(15-10-14-11)17-8-4-2/h9-10H,3-8H2,1-2H3
InChIKeyUVHJSVYBYXAMMH-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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Related Compounds

N'-(6-propoxypyrimidin-4-yl)-N'-propylethane-1,2-diamine
CID 66333622
N'-(2-aminoethyl)-N'-(6-propoxypyrimidin-4-yl)ethane-1,2-diamine
CID 66333205
N-(2-chloroethyl)-6-ethoxy-N-ethylpyrimidin-4-amine
CID 66334187
N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 63392292
2-[ethyl-(6-propoxypyrimidin-4-yl)amino]acetic acid
CID 66332576
N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
CID 112639203
6-N,6-N-diethyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112863456
N'-(6-methoxypyrimidin-4-yl)-N'-propylpropane-1,3-diamine
CID 66318967
N-(2-chloroethyl)-N-propylpyrimidin-4-amine
CID 63392396
methyl 2-[(6-methoxypyrimidin-4-yl)-propylamino]acetate
CID 66318758
6-fluoro-N,N-dipropylpyrimidin-4-amine
CID 115416385
2-[methyl-(6-propoxypyrimidin-4-yl)amino]acetic acid
CID 66333585

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine?
The IUPAC name of N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine (CID 66333214) is N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine.
What is the SMILES notation for N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine?
The canonical SMILES for N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine is CCCOc1cc(N(CCC)CCCl)ncn1.
What is the InChIKey of N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine?
The InChIKey is UVHJSVYBYXAMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-6-16(7-5-13)11-9-12(15-10-14-11)17-8-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine?
N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-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-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66333214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).