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

C21H17N3O4 — CID 7273119

IUPAC(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)o1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C21H17N3O4/c25-13-8-4-7-12-16(13)17(18-19(22-12)23-21(27)24-20(18)26)15-10-9-14(28-15)11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H3,22,23,24,26,27)/t17-/m1/s1
InChIKeyDHKJEKYJIACYIK-QGZVFWFLSA-N
MW375.38 g/mol
LogP2.89
Rot. Bonds2

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

(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 7273119) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID7273119
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)o1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C21H17N3O4/c25-13-8-4-7-12-16(13)17(18-19(22-12)23-21(27)24-20(18)26)15-10-9-14(28-15)11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H3,22,23,24,26,27)/t17-/m1/s1
InChIKeyDHKJEKYJIACYIK-QGZVFWFLSA-N
XLogP2.89
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 7273119) is (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is O=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)o1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is DHKJEKYJIACYIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-13-8-4-7-12-16(13)17(18-19(22-12)23-21(27)24-20(18)26)15-10-9-14(28-15)11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H3,22,23,24,26,27)/t17-/m1/s1.
What are the key properties of (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 375.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 7273119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).