[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C21H14ClF3N6O2 — CID 90407553

IUPAC[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2On2nnc3ccccc32)C1
InChIInChI=1S/C21H14ClF3N6O2/c22-18-13(4-3-5-14(18)21(23,24)25)20(32)30-9-8-12-16(10-30)26-11-27-19(12)33-31-17-7-2-1-6-15(17)28-29-31/h1-7,11H,8-10H2
InChIKeyYHVBCQLPCJRDDQ-UHFFFAOYSA-N
MW474.83 g/mol
LogP3.93
Rot. Bonds3

About [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 90407553) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID90407553
Molecular FormulaC21H14ClF3N6O2
Molecular Weight474.83 g/mol
Exact Mass474.08
IUPAC Name[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2On2nnc3ccccc32)C1
InChIInChI=1S/C21H14ClF3N6O2/c22-18-13(4-3-5-14(18)21(23,24)25)20(32)30-9-8-12-16(10-30)26-11-27-19(12)33-31-17-7-2-1-6-15(17)28-29-31/h1-7,11H,8-10H2
InChIKeyYHVBCQLPCJRDDQ-UHFFFAOYSA-N
XLogP3.93
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281677
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 90408755
[2-methyl-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281427
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[2-chloro-3-(trifluoromethyl)phenyl]-[2-methyl-4-(1,3-thiazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86282223
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(2-chlorophenyl)methanone
CID 69269263
7-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 173153406
[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 118797828
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 165147962
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 90407553) is [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2On2nnc3ccccc32)C1.
What is the InChIKey of [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is YHVBCQLPCJRDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c22-18-13(4-3-5-14(18)21(23,24)25)20(32)30-9-8-12-16(10-30)26-11-27-19(12)33-31-17-7-2-1-6-15(17)28-29-31/h1-7,11H,8-10H2.
What are the key properties of [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 474.83 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90407553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).