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

C20H21N3O2S — CID 135439712

IUPAC8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H21N3O2S/c1-20(2)9-12-15(13(24)10-20)14(11-7-5-4-6-8-11)16-17(21-12)22-19(26-3)23-18(16)25/h4-8,14H,9-10H2,1-3H3,(H2,21,22,23,25)
InChIKeySKXBCFPTJYNHPD-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.69
Rot. Bonds2

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

8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135439712) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135439712
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H21N3O2S/c1-20(2)9-12-15(13(24)10-20)14(11-7-5-4-6-8-11)16-17(21-12)22-19(26-3)23-18(16)25/h4-8,14H,9-10H2,1-3H3,(H2,21,22,23,25)
InChIKeySKXBCFPTJYNHPD-UHFFFAOYSA-N
XLogP3.69
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135439712) is 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SKXBCFPTJYNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2)9-12-15(13(24)10-20)14(11-7-5-4-6-8-11)16-17(21-12)22-19(26-3)23-18(16)25/h4-8,14H,9-10H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 367.47 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-methylsulfanyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135439712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).