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

C17H15N5O5 — CID 135942147

IUPAC2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2
InChIInChI=1S/C17H15N5O5/c18-17-19-13-3-4-21(7-12(13)16(24)20-17)6-9-8-27-14-2-1-10(22(25)26)5-11(14)15(9)23/h1-2,5,8H,3-4,6-7H2,(H3,18,19,20,24)
InChIKeyOAXISYZZSICHIY-UHFFFAOYSA-N
MW369.34 g/mol
LogP0.93
Rot. Bonds3

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

2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942147) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942147
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2
InChIInChI=1S/C17H15N5O5/c18-17-19-13-3-4-21(7-12(13)16(24)20-17)6-9-8-27-14-2-1-10(22(25)26)5-11(14)15(9)23/h1-2,5,8H,3-4,6-7H2,(H3,18,19,20,24)
InChIKeyOAXISYZZSICHIY-UHFFFAOYSA-N
XLogP0.93
TPSA148.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.93
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'}

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Related Compounds

2-cyclopropyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942154
2-methylsulfanyl-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942140
2-amino-6-[(4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861400
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
2-amino-6-[(6-chloro-7-methyl-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862737
2-(4-aminophenyl)-6-[(6-bromo-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862725
6-nitro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-4-one
CID 24910548
6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862218
2-(4-chlorophenyl)-6-[(6-methyl-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862208
6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862223
6-[(6-methyl-4-oxochromen-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862203
2-(furan-2-yl)-6-[(4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861405

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(6-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-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942147) is 2-amino-6-[(6-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-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-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(Cc1coc3ccc([N+](=O)[O-])cc3c1=O)CC2.
What is the InChIKey of 2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OAXISYZZSICHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c18-17-19-13-3-4-21(7-12(13)16(24)20-17)6-9-8-27-14-2-1-10(22(25)26)5-11(14)15(9)23/h1-2,5,8H,3-4,6-7H2,(H3,18,19,20,24).
What are the key properties of 2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(6-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 369.34 g/mol, XLogP of 0.93, 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-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).