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

C17H14FN5O5 — CID 135944505

IUPAC2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C17H14FN5O5/c18-9-3-10-14(24)8(7-28-15(10)13(4-9)23(26)27)5-22-2-1-12-11(6-22)16(25)21-17(19)20-12/h3-4,7H,1-2,5-6H2,(H3,19,20,21,25)
InChIKeyHZHYJEXCALSCPP-UHFFFAOYSA-N
MW387.33 g/mol
LogP1.06
Rot. Bonds3

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

2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944505) has the molecular formula C17H14FN5O5 and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944505
Molecular FormulaC17H14FN5O5
Molecular Weight387.33 g/mol
Exact Mass387.10
IUPAC Name2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C17H14FN5O5/c18-9-3-10-14(24)8(7-28-15(10)13(4-9)23(26)27)5-22-2-1-12-11(6-22)16(25)21-17(19)20-12/h3-4,7H,1-2,5-6H2,(H3,19,20,21,25)
InChIKeyHZHYJEXCALSCPP-UHFFFAOYSA-N
XLogP1.06
TPSA148.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one
CID 132562020
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-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
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
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
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 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2.
What is the InChIKey of 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HZHYJEXCALSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O5/c18-9-3-10-14(24)8(7-28-15(10)13(4-9)23(26)27)5-22-2-1-12-11(6-22)16(25)21-17(19)20-12/h3-4,7H,1-2,5-6H2,(H3,19,20,21,25).
What are the key properties of 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 387.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).