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

C13H19ClF3N3 — CID 62089060

IUPAC4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCCCN(CC(F)(F)F)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C13H19ClF3N3/c1-4-5-20(8-13(15,16)17)11-7-18-12(9(2)3)19-10(11)6-14/h7,9H,4-6,8H2,1-3H3
InChIKeyUIEJPAYDUMIPSH-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.12
Rot. Bonds6

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

4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (PubChem CID 62089060) has the molecular formula C13H19ClF3N3 and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
PubChem CID62089060
Molecular FormulaC13H19ClF3N3
Molecular Weight309.76 g/mol
Exact Mass309.12
IUPAC Name4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCCCN(CC(F)(F)F)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C13H19ClF3N3/c1-4-5-20(8-13(15,16)17)11-7-18-12(9(2)3)19-10(11)6-14/h7,9H,4-6,8H2,1-3H3
InChIKeyUIEJPAYDUMIPSH-UHFFFAOYSA-N
XLogP4.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-4-(trifluoromethyl)pyrimidine
CID 55263674
2-(Chloromethyl)-4-(difluoromethyl)pyrimidine
CID 130559231
2-Propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 18342611
2-Tert-butyl-5-chloro-4-(trifluoromethyl)pyrimidine
CID 19937170
5-Chloro-2-propyl-4-(trifluoromethyl)pyrimidine
CID 22008863
5-Chloro-2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 54332877
2,4-Bis[chloro(fluoro)methyl]pyrimidine
CID 57286453
4-Methyl-2-(trifluoromethyl)-5-pyrimidinamine
CID 82374804
2-Methyl-4-(trifluoromethyl)pyrimidin-5-amine
CID 82374820
4-[Chloro(difluoro)methyl]-2-methylpyrimidine
CID 91368554
2-Propyl-4-(trifluoromethyl)pyrimidin-5-amine
CID 126974187
4-(Chloromethyl)-2-(trifluoromethyl)pyrimidine
CID 129914416

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (CID 62089060) is 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is CCCN(CC(F)(F)F)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The InChIKey is UIEJPAYDUMIPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3/c1-4-5-20(8-13(15,16)17)11-7-18-12(9(2)3)19-10(11)6-14/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine has a molecular weight of 309.76 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is sourced from PubChem (CID 62089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).