6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H19FN4O5 — CID 135944500

IUPAC6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C20H19FN4O5/c1-10(2)19-22-15-3-4-24(8-14(15)20(27)23-19)7-11-9-30-18-13(17(11)26)5-12(21)6-16(18)25(28)29/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,22,23,27)
InChIKeyWAZFRACVSMOQIY-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.61
Rot. Bonds4

About 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944500) has the molecular formula C20H19FN4O5 and a molecular weight of 414.39 g/mol. Its IUPAC name is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944500
Molecular FormulaC20H19FN4O5
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C20H19FN4O5/c1-10(2)19-22-15-3-4-24(8-14(15)20(27)23-19)7-11-9-30-18-13(17(11)26)5-12(21)6-16(18)25(28)29/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,22,23,27)
InChIKeyWAZFRACVSMOQIY-UHFFFAOYSA-N
XLogP2.61
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

6-Fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24913033
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920380
6-[(6-Nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942144
6-[(6-Nitro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942156
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944498
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944499
2-Tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944501
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944502
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944503
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944504
2-Amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944505
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944508

Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944500) is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2.
What is the InChIKey of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WAZFRACVSMOQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5/c1-10(2)19-22-15-3-4-24(8-14(15)20(27)23-19)7-11-9-30-18-13(17(11)26)5-12(21)6-16(18)25(28)29/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,22,23,27).
What are the key properties of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).