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

C17H14ClN3O3 — CID 2921737

IUPAC5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C17H14ClN3O3/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12H,1-3H2,(H3,19,20,21,23,24)
InChIKeyZTMKPNCPEMFGJR-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.28
Rot. Bonds1

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

5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 2921737) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID2921737
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C17H14ClN3O3/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12H,1-3H2,(H3,19,20,21,23,24)
InChIKeyZTMKPNCPEMFGJR-UHFFFAOYSA-N
XLogP2.28
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091
(5R)-5-(4-methylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881073
5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809350
5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 4167417
(5R)-5-(2,3-dichlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881055
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one
CID 4860502
5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 3428289
(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7273119
5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809338

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 2921737) is 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is O=C1CCCC2=C1C(c1ccc(Cl)cc1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is ZTMKPNCPEMFGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12H,1-3H2,(H3,19,20,21,23,24).
What are the key properties of 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 343.77 g/mol, XLogP of 2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 2921737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).