5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

C21H16ClN3O4 — CID 18809350

IUPAC5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1ccc(-c3ccc(Cl)cc3)o1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C21H16ClN3O4/c22-11-6-4-10(5-7-11)14-8-9-15(29-14)17-16-12(2-1-3-13(16)26)23-19-18(17)20(27)25-21(28)24-19/h4-9,17H,1-3H2,(H3,23,24,25,27,28)
InChIKeyBOBCHZFSBVNTQQ-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.54
Rot. Bonds2

About 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 18809350) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID18809350
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1ccc(-c3ccc(Cl)cc3)o1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C21H16ClN3O4/c22-11-6-4-10(5-7-11)14-8-9-15(29-14)17-16-12(2-1-3-13(16)26)23-19-18(17)20(27)25-21(28)24-19/h4-9,17H,1-3H2,(H3,23,24,25,27,28)
InChIKeyBOBCHZFSBVNTQQ-UHFFFAOYSA-N
XLogP3.54
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809338
(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7273119
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737
8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809335
(5R)-5-(2,3-dichlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881055
(5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 41092931
5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 3672288
(5R)-5-(4-methylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881073
(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091
12-[5-(3,4-dichlorophenyl)furan-2-yl]-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 5001411
8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2959463
5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 4167417

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 18809350) is 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is O=C1CCCC2=C1C(c1ccc(-c3ccc(Cl)cc3)o1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is BOBCHZFSBVNTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-11-6-4-10(5-7-11)14-8-9-15(29-14)17-16-12(2-1-3-13(16)26)23-19-18(17)20(27)25-21(28)24-19/h4-9,17H,1-3H2,(H3,23,24,25,27,28).
What are the key properties of 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 409.83 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 18809350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).