3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione

C23H23N3O3 — CID 85090338

IUPAC3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C23H23N3O3/c1-14(2)13-19-24-22-20(21(27)17-7-5-6-8-18(17)25(22)3)23(28)26(19)15-9-11-16(29-4)12-10-15/h5-12,14H,13H2,1-4H3
InChIKeyKBAXOGFMEONMFW-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.44
Rot. Bonds4

About 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione

3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090338) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090338
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C23H23N3O3/c1-14(2)13-19-24-22-20(21(27)17-7-5-6-8-18(17)25(22)3)23(28)26(19)15-9-11-16(29-4)12-10-15/h5-12,14H,13H2,1-4H3
InChIKeyKBAXOGFMEONMFW-UHFFFAOYSA-N
XLogP3.44
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione (CID 85090338) is 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is KBAXOGFMEONMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14(2)13-19-24-22-20(21(27)17-7-5-6-8-18(17)25(22)3)23(28)26(19)15-9-11-16(29-4)12-10-15/h5-12,14H,13H2,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 389.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).