6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione

C23H24ClN3O2 — CID 19087747

IUPAC6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O2/c24-19-8-9-21-20(16-19)22(28)25-23(29)27(21)13-5-4-12-26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,6-10,16H,4-5,11-15H2,(H,25,28,29)
InChIKeyQHINLIIYAODBBW-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.91
Rot. Bonds6

About 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione

6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione (PubChem CID 19087747) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione
PubChem CID19087747
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O2/c24-19-8-9-21-20(16-19)22(28)25-23(29)27(21)13-5-4-12-26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,6-10,16H,4-5,11-15H2,(H,25,28,29)
InChIKeyQHINLIIYAODBBW-UHFFFAOYSA-N
XLogP3.91
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione?
The IUPAC name of 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione (CID 19087747) is 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione is O=c1[nH]c(=O)n(CCCCN2CC=C(c3ccccc3)CC2)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione?
The InChIKey is QHINLIIYAODBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-19-8-9-21-20(16-19)22(28)25-23(29)27(21)13-5-4-12-26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,6-10,16H,4-5,11-15H2,(H,25,28,29).
What are the key properties of 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione?
6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione has a molecular weight of 409.92 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione is sourced from PubChem (CID 19087747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).