N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine

C12H20ClN3O — CID 66325770

IUPACN-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine
SMILESCCCN(CCCl)c1ncnc(OCC)c1C
InChIInChI=1S/C12H20ClN3O/c1-4-7-16(8-6-13)11-10(3)12(17-5-2)15-9-14-11/h9H,4-8H2,1-3H3
InChIKeyJPUWHLAKTRLCQA-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.64
Rot. Bonds7

About N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine

N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine (PubChem CID 66325770) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine
PubChem CID66325770
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine
SMILESCCCN(CCCl)c1ncnc(OCC)c1C
InChIInChI=1S/C12H20ClN3O/c1-4-7-16(8-6-13)11-10(3)12(17-5-2)15-9-14-11/h9H,4-8H2,1-3H3
InChIKeyJPUWHLAKTRLCQA-UHFFFAOYSA-N
XLogP2.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.64
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-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 107490656
N'-(6-ethoxy-5-methylpyrimidin-4-yl)-N'-ethylpropane-1,3-diamine
CID 66325128
4-N-(6-ethoxy-5-methylpyrimidin-4-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79117886
N-(2-bromoethyl)-6-ethoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 80670688
N'-(2-aminoethyl)-N'-(6-methoxy-5-methylpyrimidin-4-yl)ethane-1,2-diamine
CID 66327161
N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
CID 66333214
N-(2-chloroethyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 66326962
6-methoxy-5-methyl-N-propyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-4-amine
CID 106619899
ethyl 2-[(6-ethoxy-5-methylpyrimidin-4-yl)-methylamino]acetate
CID 66327197
N-(2-chloroethyl)-6-ethoxy-N-ethylpyrimidin-4-amine
CID 66334187
N-(2-chloroethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 63392292
3-bromo-N-(2-chloroethyl)-4-methyl-N-propylpyridin-2-amine
CID 106878874

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine?
The IUPAC name of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine (CID 66325770) is N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine?
The canonical SMILES for N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine is CCCN(CCCl)c1ncnc(OCC)c1C.
What is the InChIKey of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine?
The InChIKey is JPUWHLAKTRLCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-7-16(8-6-13)11-10(3)12(17-5-2)15-9-14-11/h9H,4-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine?
N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine has a molecular weight of 257.76 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-6-ethoxy-5-methyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66325770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).