1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

C18H19N3O4 — CID 4112691

IUPAC1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C18H19N3O4/c1-9-7-8-12(25-9)14-13-10(5-4-6-11(13)22)19-16-15(14)17(23)21(3)18(24)20(16)2/h7-8,14,19H,4-6H2,1-3H3
InChIKeyNBISECKNFPQNAG-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.55
Rot. Bonds1

About 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 4112691) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID4112691
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C18H19N3O4/c1-9-7-8-12(25-9)14-13-10(5-4-6-11(13)22)19-16-15(14)17(23)21(3)18(24)20(16)2/h7-8,14,19H,4-6H2,1-3H3
InChIKeyNBISECKNFPQNAG-UHFFFAOYSA-N
XLogP1.55
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 4112691) is 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is Cc1ccc(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)o1.
What is the InChIKey of 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is NBISECKNFPQNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-9-7-8-12(25-9)14-13-10(5-4-6-11(13)22)19-16-15(14)17(23)21(3)18(24)20(16)2/h7-8,14,19H,4-6H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 341.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 4112691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).