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

C19H20N4O2S — CID 135533413

IUPAC8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1cccnc1)C1C(=O)CC(C)(C)C=C1N2
InChIInChI=1S/C19H20N4O2S/c1-19(2)7-11-14(12(24)8-19)13(10-5-4-6-20-9-10)15-16(21-11)22-18(26-3)23-17(15)25/h4-7,9,13-14H,8H2,1-3H3,(H2,21,22,23,25)
InChIKeyLPKSFSVKSKXAFY-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.94
Rot. Bonds2

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

8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135533413) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135533413
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1cccnc1)C1C(=O)CC(C)(C)C=C1N2
InChIInChI=1S/C19H20N4O2S/c1-19(2)7-11-14(12(24)8-19)13(10-5-4-6-20-9-10)15-16(21-11)22-18(26-3)23-17(15)25/h4-7,9,13-14H,8H2,1-3H3,(H2,21,22,23,25)
InChIKeyLPKSFSVKSKXAFY-UHFFFAOYSA-N
XLogP2.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135533412
2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135415774
(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833823
(5S)-8,8-dimethyl-2-propan-2-ylsulfanyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135593260
2-butan-2-ylsulfanyl-8,8-dimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405559
(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768404
(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735473
(5R)-5-(3-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622756
2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135424265
propan-2-yl (5S)-2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135708374
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657957
(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768424

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135533413) is 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)[nH]1)C(c1cccnc1)C1C(=O)CC(C)(C)C=C1N2.
What is the InChIKey of 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is LPKSFSVKSKXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2)7-11-14(12(24)8-19)13(10-5-4-6-20-9-10)15-16(21-11)22-18(26-3)23-17(15)25/h4-7,9,13-14H,8H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 368.46 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135533413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).