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

C12H17ClF3N3O — CID 107490700

IUPACN-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCCCOc1cc(C)nc(N(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3O/c1-3-6-20-10-7-9(2)17-11(18-10)19(5-4-13)8-12(14,15)16/h7H,3-6,8H2,1-2H3
InChIKeyKCGLLZJHLBERFO-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.18
Rot. Bonds7

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

N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (PubChem CID 107490700) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
PubChem CID107490700
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC NameN-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCCCOc1cc(C)nc(N(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3O/c1-3-6-20-10-7-9(2)17-11(18-10)19(5-4-13)8-12(14,15)16/h7H,3-6,8H2,1-2H3
InChIKeyKCGLLZJHLBERFO-UHFFFAOYSA-N
XLogP3.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.18
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'-ethyl-2,2-dimethyl-N'-(4-methyl-6-propoxypyrimidin-2-yl)propane-1,3-diamine
CID 115973532
N'-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494359
N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
CID 112639203
N-ethyl-N'-methyl-N'-(4-methyl-6-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 112635405
2-ethyl-4-methyl-6-propoxypyrimidine
CID 176993458
N-(azetidin-3-yl)-N-ethyl-4-methyl-6-propoxypyrimidin-2-amine
CID 112635016
N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 112635787
N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
CID 66333214
1-(2-chloroethyl)-4-(4-methyl-6-propoxypyrimidin-2-yl)-1,4-diazepane
CID 115973845
N-(2-chloroethyl)-N-ethyl-4,6-dimethoxypyrimidin-2-amine
CID 115355694
N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 107490656
N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine
CID 113293065

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The IUPAC name of N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (CID 107490700) is N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is CCCOc1cc(C)nc(N(CCCl)CC(F)(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The InChIKey is KCGLLZJHLBERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O/c1-3-6-20-10-7-9(2)17-11(18-10)19(5-4-13)8-12(14,15)16/h7H,3-6,8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine has a molecular weight of 311.74 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 107490700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).