1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C27H27N3O4 — CID 2936186

IUPAC1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C27H27N3O4/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(34-3)12-10-17)23-24(28-19)30(26(33)29-25(23)32)15-16-7-5-4-6-8-16/h4-12,21,28H,13-15H2,1-3H3,(H,29,32,33)
InChIKeyIMNASWSZOGFYIL-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.79
Rot. Bonds4

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

1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 2936186) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID2936186
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C27H27N3O4/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(34-3)12-10-17)23-24(28-19)30(26(33)29-25(23)32)15-16-7-5-4-6-8-16/h4-12,21,28H,13-15H2,1-3H3,(H,29,32,33)
InChIKeyIMNASWSZOGFYIL-UHFFFAOYSA-N
XLogP3.79
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045367
1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23799513
(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
(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150597
(5S)-2-amino-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135745619
5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135658019
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
1,8,8-trimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 16815568
benzyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3092006
5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045364
(5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135893718

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 2936186) is 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is IMNASWSZOGFYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(34-3)12-10-17)23-24(28-19)30(26(33)29-25(23)32)15-16-7-5-4-6-8-16/h4-12,21,28H,13-15H2,1-3H3,(H,29,32,33).
What are the key properties of 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 457.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 2936186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).