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

C22H19N3O4 — CID 18809338

IUPAC5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCc1ccc(-c2ccc(C3C4=C(CCCC4=O)Nc4[nH]c(=O)[nH]c(=O)c43)o2)cc1
InChIInChI=1S/C22H19N3O4/c1-11-5-7-12(8-6-11)15-9-10-16(29-15)18-17-13(3-2-4-14(17)26)23-20-19(18)21(27)25-22(28)24-20/h5-10,18H,2-4H2,1H3,(H3,23,24,25,27,28)
InChIKeyBNGLZNFQMGVMGM-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.20
Rot. Bonds2

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

5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 18809338) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID18809338
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCc1ccc(-c2ccc(C3C4=C(CCCC4=O)Nc4[nH]c(=O)[nH]c(=O)c43)o2)cc1
InChIInChI=1S/C22H19N3O4/c1-11-5-7-12(8-6-11)15-9-10-16(29-15)18-17-13(3-2-4-14(17)26)23-20-19(18)21(27)25-22(28)24-20/h5-10,18H,2-4H2,1H3,(H3,23,24,25,27,28)
InChIKeyBNGLZNFQMGVMGM-UHFFFAOYSA-N
XLogP3.20
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylphenyl)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-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 18809338) is 5-[5-(4-methylphenyl)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-methylphenyl)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-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is Cc1ccc(-c2ccc(C3C4=C(CCCC4=O)Nc4[nH]c(=O)[nH]c(=O)c43)o2)cc1.
What is the InChIKey of 5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is BNGLZNFQMGVMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-11-5-7-12(8-6-11)15-9-10-16(29-15)18-17-13(3-2-4-14(17)26)23-20-19(18)21(27)25-22(28)24-20/h5-10,18H,2-4H2,1H3,(H3,23,24,25,27,28).
What are the key properties of 5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 389.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 18809338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).