2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C16H18N4O3 — CID 175651292

IUPAC2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(Cc1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C16H18N4O3/c1-11-17-15-6-7-19(10-14(15)16(21)18(11)2)9-12-4-3-5-13(8-12)20(22)23/h3-5,8H,6-7,9-10H2,1-2H3
InChIKeyBIMCPZOAAYPXNE-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.56
Rot. Bonds3

About 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 175651292) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID175651292
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(Cc1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C16H18N4O3/c1-11-17-15-6-7-19(10-14(15)16(21)18(11)2)9-12-4-3-5-13(8-12)20(22)23/h3-5,8H,6-7,9-10H2,1-2H3
InChIKeyBIMCPZOAAYPXNE-UHFFFAOYSA-N
XLogP1.56
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 175651292) is 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(Cc1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BIMCPZOAAYPXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-17-15-6-7-19(10-14(15)16(21)18(11)2)9-12-4-3-5-13(8-12)20(22)23/h3-5,8H,6-7,9-10H2,1-2H3.
What are the key properties of 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 314.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 175651292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).