5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C22H25N3O5 — CID 51045362

IUPAC5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H25N3O5/c1-22(2)9-13-17(14(26)10-22)16(12-8-11(29-4)6-7-15(12)30-5)18-19(23-13)25(3)21(28)24-20(18)27/h6-8,16,23H,9-10H2,1-5H3,(H,24,27,28)
InChIKeyKVTFRBAGMBWZTA-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.29
Rot. Bonds3

About 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 51045362) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID51045362
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H25N3O5/c1-22(2)9-13-17(14(26)10-22)16(12-8-11(29-4)6-7-15(12)30-5)18-19(23-13)25(3)21(28)24-20(18)27/h6-8,16,23H,9-10H2,1-5H3,(H,24,27,28)
InChIKeyKVTFRBAGMBWZTA-UHFFFAOYSA-N
XLogP2.29
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7446539
1,8,8-trimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 16815568
4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
CID 4860561
5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712365
(5R)-1,8,8-trimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150588
1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2936186
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
cyclopentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099613
(5R)-1-benzyl-5-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 992921
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23880654
benzyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103047

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 51045362) is 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is KVTFRBAGMBWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2)9-13-17(14(26)10-22)16(12-8-11(29-4)6-7-15(12)30-5)18-19(23-13)25(3)21(28)24-20(18)27/h6-8,16,23H,9-10H2,1-5H3,(H,24,27,28).
What are the key properties of 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 411.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 51045362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).