4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine

C12H17ClF3N3 — CID 62088881

IUPAC4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCCN(CC(F)(F)F)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C12H17ClF3N3/c1-4-19(7-12(14,15)16)10-6-17-11(8(2)3)18-9(10)5-13/h6,8H,4-5,7H2,1-3H3
InChIKeyXMIQQMXOXVEXFC-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.73
Rot. Bonds5

About 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine

4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (PubChem CID 62088881) has the molecular formula C12H17ClF3N3 and a molecular weight of 295.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
PubChem CID62088881
Molecular FormulaC12H17ClF3N3
Molecular Weight295.74 g/mol
Exact Mass295.11
IUPAC Name4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCCN(CC(F)(F)F)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C12H17ClF3N3/c1-4-19(7-12(14,15)16)10-6-17-11(8(2)3)18-9(10)5-13/h6,8H,4-5,7H2,1-3H3
InChIKeyXMIQQMXOXVEXFC-UHFFFAOYSA-N
XLogP3.73
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (CID 62088881) is 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is CCN(CC(F)(F)F)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The InChIKey is XMIQQMXOXVEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3/c1-4-19(7-12(14,15)16)10-6-17-11(8(2)3)18-9(10)5-13/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine has a molecular weight of 295.74 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is sourced from PubChem (CID 62088881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).