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

C20H21N3O3S — CID 135492031

IUPAC5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H21N3O3S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(24)7-5-10)16-17(21-12)22-19(27-3)23-18(16)26/h4-7,14,24H,8-9H2,1-3H3,(H2,21,22,23,26)
InChIKeyUVAAXIMGSUFXOP-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.40
Rot. Bonds2

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

5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135492031) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135492031
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H21N3O3S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(24)7-5-10)16-17(21-12)22-19(27-3)23-18(16)26/h4-7,14,24H,8-9H2,1-3H3,(H2,21,22,23,26)
InChIKeyUVAAXIMGSUFXOP-UHFFFAOYSA-N
XLogP3.40
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-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
2-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135930702
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135721271
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136899071
8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135465028
(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
5-(4-methoxyphenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535108
4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
CID 4860556
(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
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135492031) is 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is UVAAXIMGSUFXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(24)7-5-10)16-17(21-12)22-19(27-3)23-18(16)26/h4-7,14,24H,8-9H2,1-3H3,(H2,21,22,23,26).
What are the key properties of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 383.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135492031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).