(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C22H25N3O2S — CID 136747786

IUPAC(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H25N3O2S/c1-5-28-21-24-19-18(20(27)25-21)16(13-8-6-12(2)7-9-13)17-14(23-19)10-22(3,4)11-15(17)26/h6-9,16H,5,10-11H2,1-4H3,(H2,23,24,25,27)/t16-/m1/s1
InChIKeyZFBISEKNIAPWQS-MRXNPFEDSA-N
MW395.53 g/mol
LogP4.39
Rot. Bonds3

About (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136747786) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136747786
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H25N3O2S/c1-5-28-21-24-19-18(20(27)25-21)16(13-8-6-12(2)7-9-13)17-14(23-19)10-22(3,4)11-15(17)26/h6-9,16H,5,10-11H2,1-4H3,(H2,23,24,25,27)/t16-/m1/s1
InChIKeyZFBISEKNIAPWQS-MRXNPFEDSA-N
XLogP4.39
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(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
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715
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-(dimethylamino)phenyl]-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136898171
(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
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
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712427
2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135510885
(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
5-(4-ethoxyphenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535082

Frequently Asked Questions

What is the IUPAC name of (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ZFBISEKNIAPWQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-5-28-21-24-19-18(20(27)25-21)16(13-8-6-12(2)7-9-13)17-14(23-19)10-22(3,4)11-15(17)26/h6-9,16H,5,10-11H2,1-4H3,(H2,23,24,25,27)/t16-/m1/s1.
What are the key properties of (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 395.53 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136747786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).