1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione

C16H14N4O4 — CID 12764179

IUPAC1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C16H14N4O4/c1-2-9-18-15(21)13-7-4-8-17-14(13)19(16(18)22)11-5-3-6-12(10-11)20(23)24/h3-8,10H,2,9H2,1H3
InChIKeyHUSZHKDCMRAVFP-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.87
Rot. Bonds4

About 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione

1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 12764179) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID12764179
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C16H14N4O4/c1-2-9-18-15(21)13-7-4-8-17-14(13)19(16(18)22)11-5-3-6-12(10-11)20(23)24/h3-8,10H,2,9H2,1H3
InChIKeyHUSZHKDCMRAVFP-UHFFFAOYSA-N
XLogP1.87
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione (CID 12764179) is 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione is CCCn1c(=O)c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HUSZHKDCMRAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-9-18-15(21)13-7-4-8-17-14(13)19(16(18)22)11-5-3-6-12(10-11)20(23)24/h3-8,10H,2,9H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione?
1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 326.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 12764179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).