6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H17F3N4O2 — CID 24914328

IUPAC6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESFC(F)(F)c1ncc2c(n1)CCN(Cc1ccc(-c3ccc4c(c3)OCO4)nc1)C2
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)20-26-9-15-11-28(6-5-17(15)27-20)10-13-1-3-16(25-8-13)14-2-4-18-19(7-14)30-12-29-18/h1-4,7-9H,5-6,10-12H2
InChIKeyGECFHCPERPKBLI-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.84
Rot. Bonds3

About 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24914328) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24914328
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESFC(F)(F)c1ncc2c(n1)CCN(Cc1ccc(-c3ccc4c(c3)OCO4)nc1)C2
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)20-26-9-15-11-28(6-5-17(15)27-20)10-13-1-3-16(25-8-13)14-2-4-18-19(7-14)30-12-29-18/h1-4,7-9H,5-6,10-12H2
InChIKeyGECFHCPERPKBLI-UHFFFAOYSA-N
XLogP3.84
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914325
6-[[6-(2-bromophenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914244
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945754
2-tert-butyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914201
6-[[6-(2,3-dimethylphenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914433
6-[[6-(4-bromophenyl)-3-pyridinyl]methyl]-2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914264
6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24913995
2-phenyl-6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913972
4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24913983
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945746
6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914472
6-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915526

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24914328) is 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is FC(F)(F)c1ncc2c(n1)CCN(Cc1ccc(-c3ccc4c(c3)OCO4)nc1)C2.
What is the InChIKey of 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GECFHCPERPKBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)20-26-9-15-11-28(6-5-17(15)27-20)10-13-1-3-16(25-8-13)14-2-4-18-19(7-14)30-12-29-18/h1-4,7-9H,5-6,10-12H2.
What are the key properties of 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 414.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24914328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).