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

C12H17ClF3N3O — CID 80971770

IUPAC6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCCCc1nc(Cl)c(C)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3O/c1-3-4-9-18-10(13)8(2)11(19-9)17-5-6-20-7-12(14,15)16/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyXONNYRRPCQLRLD-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.38
Rot. Bonds7

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

6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 80971770) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID80971770
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC Name6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCCCc1nc(Cl)c(C)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3O/c1-3-4-9-18-10(13)8(2)11(19-9)17-5-6-20-7-12(14,15)16/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyXONNYRRPCQLRLD-UHFFFAOYSA-N
XLogP3.38
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 80971770) is 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is CCCc1nc(Cl)c(C)c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is XONNYRRPCQLRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O/c1-3-4-9-18-10(13)8(2)11(19-9)17-5-6-20-7-12(14,15)16/h3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
6-chloro-5-methyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 311.74 g/mol, XLogP of 3.38, 7 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-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 80971770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).