2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine

C6H6ClF3N2 — CID 138461252

IUPAC2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine
SMILESCC1=CC(C(F)(F)F)N=C(Cl)N1
InChIInChI=1S/C6H6ClF3N2/c1-3-2-4(6(8,9)10)12-5(7)11-3/h2,4H,1H3,(H,11,12)
InChIKeyNZSUBBVCVRUGBN-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.02
Rot. Bonds

About 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine

2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine (PubChem CID 138461252) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine
PubChem CID138461252
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine
SMILESCC1=CC(C(F)(F)F)N=C(Cl)N1
InChIInChI=1S/C6H6ClF3N2/c1-3-2-4(6(8,9)10)12-5(7)11-3/h2,4H,1H3,(H,11,12)
InChIKeyNZSUBBVCVRUGBN-UHFFFAOYSA-N
XLogP2.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine?
The IUPAC name of 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine (CID 138461252) is 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine?
The canonical SMILES for 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine is CC1=CC(C(F)(F)F)N=C(Cl)N1.
What is the InChIKey of 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine?
The InChIKey is NZSUBBVCVRUGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c1-3-2-4(6(8,9)10)12-5(7)11-3/h2,4H,1H3,(H,11,12).
What are the key properties of 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine?
2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine has a molecular weight of 198.58 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-(trifluoromethyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 138461252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).