N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide

C29H30N4O3S — CID 135572421

IUPACN-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(=O)NCc4ccccc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C29H30N4O3S/c1-17-9-11-19(12-10-17)23-24-20(13-29(2,3)14-21(24)34)31-26-25(23)27(36)33-28(32-26)37-16-22(35)30-15-18-7-5-4-6-8-18/h4-12,23H,13-16H2,1-3H3,(H,30,35)(H2,31,32,33,36)
InChIKeyYRRRKBFZAYDUOR-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.69
Rot. Bonds6

About N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide (PubChem CID 135572421) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
PubChem CID135572421
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC NameN-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(=O)NCc4ccccc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C29H30N4O3S/c1-17-9-11-19(12-10-17)23-24-20(13-29(2,3)14-21(24)34)31-26-25(23)27(36)33-28(32-26)37-16-22(35)30-15-18-7-5-4-6-8-18/h4-12,23H,13-16H2,1-3H3,(H,30,35)(H2,31,32,33,36)
InChIKeyYRRRKBFZAYDUOR-UHFFFAOYSA-N
XLogP4.69
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405567
(5S)-5-(4-fluorophenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761941
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135817211
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
(5S)-2-benzylsulfanyl-5-(3-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935371
(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
(5S)-5-(4-bromophenyl)-8,8-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714256

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide (CID 135572421) is N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(=O)NCc4ccccc4)[nH]c(=O)c32)cc1.
What is the InChIKey of N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is YRRRKBFZAYDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-17-9-11-19(12-10-17)23-24-20(13-29(2,3)14-21(24)34)31-26-25(23)27(36)33-28(32-26)37-16-22(35)30-15-18-7-5-4-6-8-18/h4-12,23H,13-16H2,1-3H3,(H,30,35)(H2,31,32,33,36).
What are the key properties of N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 514.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135572421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).