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

C20H23N3O4 — CID 4784606

IUPAC1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H23N3O4/c1-3-4-10-23-18-17(19(25)22-20(23)26)16(14-9-8-11(2)27-14)15-12(21-18)6-5-7-13(15)24/h8-9,16,21H,3-7,10H2,1-2H3,(H,22,25,26)
InChIKeyODBCVIXLUVZNAN-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.80
Rot. Bonds4

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

1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 4784606) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID4784606
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H23N3O4/c1-3-4-10-23-18-17(19(25)22-20(23)26)16(14-9-8-11(2)27-14)15-12(21-18)6-5-7-13(15)24/h8-9,16,21H,3-7,10H2,1-2H3,(H,22,25,26)
InChIKeyODBCVIXLUVZNAN-UHFFFAOYSA-N
XLogP2.80
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-Dimethyl-4-(5-methyl-2-furyl)-1,4-dihydro-3,5-pyridinedicarboxamide
CID 965836
3,3,6,6-Tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 659481
7-Amino-5-(5-methylfuran-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4632042
8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 45269545
5-(3-bromophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 45271192
5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 45272097
1,3-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,5H)-trione
CID 4112691
5-Furyl-1,5-dihydro-1,3-dimethyl-2h-pyrano[2,3-d]-pyrimidine-2,4(3h)-dione
CID 129708466
N3,N5-bis(1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)-4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 367759
8,8-dimethyl-5-(5-(3-(trifluoromethyl)phenyl)furan-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,5H)-trione
CID 2959463
(S)-7,7-dimethyl-10-{5-[m-(trifluoromethyl)phenyl]-2-furyl}-1,3,9-triaza-2,3,4,6,7,8,9,10-octahydro-2,4,5(1H)-anthracenetrione
CID 41374025
5,5'-(Furan-2-ylmethylene)bis(6-amino-1,3-dimethylpyrimidine-2,4(1h,3h)-dione)
CID 56834649

Frequently Asked Questions

What is the IUPAC name of 1-butyl-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-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 4784606) is 1-butyl-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-butyl-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-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is CCCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)o1)C1=C(CCCC1=O)N2.
What is the InChIKey of 1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is ODBCVIXLUVZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-4-10-23-18-17(19(25)22-20(23)26)16(14-9-8-11(2)27-14)15-12(21-18)6-5-7-13(15)24/h8-9,16,21H,3-7,10H2,1-2H3,(H,22,25,26).
What are the key properties of 1-butyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
1-butyl-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 369.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-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 4784606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).