2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C14H10N4O4 — CID 137152440

IUPAC2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc([N+](=O)[O-])cc2)nc2cnccc12
InChIInChI=1S/C14H10N4O4/c19-14-11-5-6-15-7-12(11)16-13(17-14)8-22-10-3-1-9(2-4-10)18(20)21/h1-7H,8H2,(H,16,17,19)
InChIKeyOCHWWRYWEPXXDV-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.81
Rot. Bonds4

About 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137152440) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137152440
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc([N+](=O)[O-])cc2)nc2cnccc12
InChIInChI=1S/C14H10N4O4/c19-14-11-5-6-15-7-12(11)16-13(17-14)8-22-10-3-1-9(2-4-10)18(20)21/h1-7H,8H2,(H,16,17,19)
InChIKeyOCHWWRYWEPXXDV-UHFFFAOYSA-N
XLogP1.81
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(pyridin-3-yloxymethyl)-3H-quinazolin-4-one
CID 136926494
2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 162669465
2-chloro-N-(cyclohexylmethyl)-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
CID 137152554
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
CID 137152565
7-nitro-2-propyl-3H-quinazolin-4-one
CID 136743498
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
2-methyl-5-[(4-nitrophenoxy)methyl]pyrazine
CID 162519984
2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137239083
3,6-dichloro-2-[(4-nitrophenoxy)methyl]pyridine
CID 62887008
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one
CID 167444503

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137152440) is 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc([N+](=O)[O-])cc2)nc2cnccc12.
What is the InChIKey of 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OCHWWRYWEPXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c19-14-11-5-6-15-7-12(11)16-13(17-14)8-22-10-3-1-9(2-4-10)18(20)21/h1-7H,8H2,(H,16,17,19).
What are the key properties of 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 298.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137152440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).