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

C19H16N4O5 — CID 5441054

IUPAC8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H16N4O5/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(6-4-9)23(27)28)15-16(20-11)21-18(26)22-17(15)25/h3-6H,7-8H2,1-2H3,(H2,20,21,22,25,26)
InChIKeyAKMYIZKKLDROIR-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.34
Rot. Bonds2

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

8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 5441054) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID5441054
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H16N4O5/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(6-4-9)23(27)28)15-16(20-11)21-18(26)22-17(15)25/h3-6H,7-8H2,1-2H3,(H2,20,21,22,25,26)
InChIKeyAKMYIZKKLDROIR-UHFFFAOYSA-N
XLogP2.34
TPSA138.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
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 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 5441054) is 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is AKMYIZKKLDROIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(6-4-9)23(27)28)15-16(20-11)21-18(26)22-17(15)25/h3-6H,7-8H2,1-2H3,(H2,20,21,22,25,26).
What are the key properties of 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 380.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 5441054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).