6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one

C18H13F3N4O4 — CID 24910548

IUPAC6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCc3nc(C(F)(F)F)ncc3C2)coc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H13F3N4O4/c19-18(20,21)17-22-6-10-7-24(4-3-14(10)23-17)8-11-9-29-15-2-1-12(25(27)28)5-13(15)16(11)26/h1-2,5-6,9H,3-4,7-8H2
InChIKeyPSIWMFWYIYIEQO-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.07
Rot. Bonds3

About 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one

6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one (PubChem CID 24910548) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one
PubChem CID24910548
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCc3nc(C(F)(F)F)ncc3C2)coc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H13F3N4O4/c19-18(20,21)17-22-6-10-7-24(4-3-14(10)23-17)8-11-9-29-15-2-1-12(25(27)28)5-13(15)16(11)26/h1-2,5-6,9H,3-4,7-8H2
InChIKeyPSIWMFWYIYIEQO-UHFFFAOYSA-N
XLogP3.07
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-propan-2-ylchromen-4-one
CID 24910526
2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942147
2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942154
3-[(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-bromochromen-4-one
CID 24910446
2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942140
6-[(6-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942149
6-methyl-3-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24909907
6-bromo-3-[(2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24910457
3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one
CID 24913037
4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
CID 24910359
6-[(2-fluoro-3-pyridinyl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913089
6-(3,4-dihydro-2H-pyran-5-ylmethyl)-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909666

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one?
The IUPAC name of 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one (CID 24910548) is 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one.
What is the SMILES notation for 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one?
The canonical SMILES for 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one is O=c1c(CN2CCc3nc(C(F)(F)F)ncc3C2)coc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one?
The InChIKey is PSIWMFWYIYIEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c19-18(20,21)17-22-6-10-7-24(4-3-14(10)23-17)8-11-9-29-15-2-1-12(25(27)28)5-13(15)16(11)26/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one?
6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one has a molecular weight of 406.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one is sourced from PubChem (CID 24910548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).