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

C23H22ClN3O3 — CID 85090326

IUPAC3-(3-chloro-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)cc1Cl
InChIInChI=1S/C23H22ClN3O3/c1-13(2)11-19-25-22-20(21(28)15-7-5-6-8-17(15)26(22)3)23(29)27(19)14-9-10-18(30-4)16(24)12-14/h5-10,12-13H,11H2,1-4H3
InChIKeyMCZLVBATDDLDAC-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.10
Rot. Bonds4

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

3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090326) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090326
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name3-(3-chloro-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)cc1Cl
InChIInChI=1S/C23H22ClN3O3/c1-13(2)11-19-25-22-20(21(28)15-7-5-6-8-17(15)26(22)3)23(29)27(19)14-9-10-18(30-4)16(24)12-14/h5-10,12-13H,11H2,1-4H3
InChIKeyMCZLVBATDDLDAC-UHFFFAOYSA-N
XLogP4.10
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.10
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-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione (CID 85090326) is 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-(3-chloro-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)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is MCZLVBATDDLDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-13(2)11-19-25-22-20(21(28)15-7-5-6-8-17(15)26(22)3)23(29)27(19)14-9-10-18(30-4)16(24)12-14/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione?
3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 423.90 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-10-methyl-2-(2-methylpropyl)pyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).