6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C12H17ClF3N3O — CID 80972687

IUPAC6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C12H17ClF3N3O/c1-7(2)10-18-9(13)8(3)11(19-10)17-4-5-20-6-12(14,15)16/h7H,4-6H2,1-3H3,(H,17,18,19)
InChIKeySPVZGILNEFGKPG-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.55
Rot. Bonds6

About 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 80972687) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID80972687
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC Name6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C12H17ClF3N3O/c1-7(2)10-18-9(13)8(3)11(19-10)17-4-5-20-6-12(14,15)16/h7H,4-6H2,1-3H3,(H,17,18,19)
InChIKeySPVZGILNEFGKPG-UHFFFAOYSA-N
XLogP3.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 80972687) is 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is Cc1c(Cl)nc(C(C)C)nc1NCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is SPVZGILNEFGKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O/c1-7(2)10-18-9(13)8(3)11(19-10)17-4-5-20-6-12(14,15)16/h7H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 311.74 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 80972687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).