1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine

C12H13F3N2 — CID 20546232

IUPAC1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine
SMILESCN1C=NCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H13F3N2/c1-17-7-10(6-16-8-17)9-3-2-4-11(5-9)12(13,14)15/h2-5,8,10H,6-7H2,1H3
InChIKeyCKTCCPWRVBROEB-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.76
Rot. Bonds1

About 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine

1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine (PubChem CID 20546232) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine
PubChem CID20546232
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine
SMILESCN1C=NCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H13F3N2/c1-17-7-10(6-16-8-17)9-3-2-4-11(5-9)12(13,14)15/h2-5,8,10H,6-7H2,1H3
InChIKeyCKTCCPWRVBROEB-UHFFFAOYSA-N
XLogP2.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine (CID 20546232) is 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine is CN1C=NCC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine?
The InChIKey is CKTCCPWRVBROEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-17-7-10(6-16-8-17)9-3-2-4-11(5-9)12(13,14)15/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine?
1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine has a molecular weight of 242.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 20546232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).