1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione

C19H16N4O5 — CID 73322023

IUPAC1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)c3c(nc2n(C)c1=O)CCCC3=O
InChIInChI=1S/C19H16N4O5/c1-21-17-16(18(25)22(2)19(21)26)14(10-6-8-11(9-7-10)23(27)28)15-12(20-17)4-3-5-13(15)24/h6-9H,3-5H2,1-2H3
InChIKeyIYRLJFOUSWHGHN-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.73
Rot. Bonds2

About 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione

1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 73322023) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID73322023
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)c3c(nc2n(C)c1=O)CCCC3=O
InChIInChI=1S/C19H16N4O5/c1-21-17-16(18(25)22(2)19(21)26)14(10-6-8-11(9-7-10)23(27)28)15-12(20-17)4-3-5-13(15)24/h6-9H,3-5H2,1-2H3
InChIKeyIYRLJFOUSWHGHN-UHFFFAOYSA-N
XLogP1.73
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 73322023) is 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)c3c(nc2n(C)c1=O)CCCC3=O.
What is the InChIKey of 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is IYRLJFOUSWHGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-21-17-16(18(25)22(2)19(21)26)14(10-6-8-11(9-7-10)23(27)28)15-12(20-17)4-3-5-13(15)24/h6-9H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione?
1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 380.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 73322023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).