6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

C13H17F3IN3O — CID 103476365

IUPAC6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESCNc1nc(COCC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C13H17F3IN3O/c1-18-12-10(17)11(8-4-2-3-5-8)19-9(20-12)6-21-7-13(14,15)16/h8H,2-7H2,1H3,(H,18,19,20)
InChIKeyLMNKCHPKTZXLTF-UHFFFAOYSA-N
MW415.20 g/mol
LogP3.86
Rot. Bonds5

About 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (PubChem CID 103476365) has the molecular formula C13H17F3IN3O and a molecular weight of 415.20 g/mol. Its IUPAC name is 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
PubChem CID103476365
Molecular FormulaC13H17F3IN3O
Molecular Weight415.20 g/mol
Exact Mass415.04
IUPAC Name6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESCNc1nc(COCC(F)(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C13H17F3IN3O/c1-18-12-10(17)11(8-4-2-3-5-8)19-9(20-12)6-21-7-13(14,15)16/h8H,2-7H2,1H3,(H,18,19,20)
InChIKeyLMNKCHPKTZXLTF-UHFFFAOYSA-N
XLogP3.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The IUPAC name of 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (CID 103476365) is 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is CNc1nc(COCC(F)(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The InChIKey is LMNKCHPKTZXLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3IN3O/c1-18-12-10(17)11(8-4-2-3-5-8)19-9(20-12)6-21-7-13(14,15)16/h8H,2-7H2,1H3,(H,18,19,20).
What are the key properties of 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine has a molecular weight of 415.20 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-5-iodo-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).