N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C11H15ClF3N3O — CID 107490656

IUPACN-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCOc1ncnc(N(CCCl)CC(F)(F)F)c1C
InChIInChI=1S/C11H15ClF3N3O/c1-3-19-10-8(2)9(16-7-17-10)18(5-4-12)6-11(13,14)15/h7H,3-6H2,1-2H3
InChIKeyPLKAMLSUQPPKOD-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.79
Rot. Bonds6

About N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 107490656) has the molecular formula C11H15ClF3N3O and a molecular weight of 297.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID107490656
Molecular FormulaC11H15ClF3N3O
Molecular Weight297.71 g/mol
Exact Mass297.09
IUPAC NameN-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCOc1ncnc(N(CCCl)CC(F)(F)F)c1C
InChIInChI=1S/C11H15ClF3N3O/c1-3-19-10-8(2)9(16-7-17-10)18(5-4-12)6-11(13,14)15/h7H,3-6H2,1-2H3
InChIKeyPLKAMLSUQPPKOD-UHFFFAOYSA-N
XLogP2.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.79
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-propylpyrimidin-4-amine
CID 66325770
5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80815609
N'-(6-ethoxy-5-methylpyrimidin-4-yl)-N'-ethylpropane-1,3-diamine
CID 66325128
4-N-ethyl-5-methyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80814653
5-bromo-N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490631
N-(2-bromoethyl)-6-ethoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 80670688
N-[(3-aminocyclobutyl)methyl]-6-ethoxy-N,5-dimethylpyrimidin-4-amine
CID 66324953
3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
CID 107490714
N-(2-chloroethyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 66326962
N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 107490700
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
CID 107490693
ethyl 2-[(6-ethoxy-5-methylpyrimidin-4-yl)-methylamino]acetate
CID 66327197

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 107490656) is N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCOc1ncnc(N(CCCl)CC(F)(F)F)c1C.
What is the InChIKey of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is PLKAMLSUQPPKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O/c1-3-19-10-8(2)9(16-7-17-10)18(5-4-12)6-11(13,14)15/h7H,3-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 297.71 g/mol, XLogP of 2.79, 6 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-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 107490656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).