6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C13H14F3N5 — CID 24909225

IUPAC6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCn1cncc1CN1CCc2nc(C(F)(F)F)ncc2C1
InChIInChI=1S/C13H14F3N5/c1-20-8-17-5-10(20)7-21-3-2-11-9(6-21)4-18-12(19-11)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyLJSZYUKPGWSLGV-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.79
Rot. Bonds2

About 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24909225) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24909225
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCn1cncc1CN1CCc2nc(C(F)(F)F)ncc2C1
InChIInChI=1S/C13H14F3N5/c1-20-8-17-5-10(20)7-21-3-2-11-9(6-21)4-18-12(19-11)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyLJSZYUKPGWSLGV-UHFFFAOYSA-N
XLogP1.79
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24909225) is 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cn1cncc1CN1CCc2nc(C(F)(F)F)ncc2C1.
What is the InChIKey of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is LJSZYUKPGWSLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-20-8-17-5-10(20)7-21-3-2-11-9(6-21)4-18-12(19-11)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 297.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24909225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).