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

C19H21N4O2S+ — CID 135533412

IUPAC8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc[nH+]c1)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)/p+1
InChIKeyLPKSFSVKSKXAFY-UHFFFAOYSA-O
MW369.47 g/mol
LogP2.36
Rot. Bonds2

About 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

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 (PubChem CID 135533412) has the molecular formula C19H21N4O2S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135533412
Molecular FormulaC19H21N4O2S+
Molecular Weight369.47 g/mol
Exact Mass369.14
IUPAC Name8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc[nH+]c1)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)/p+1
InChIKeyLPKSFSVKSKXAFY-UHFFFAOYSA-O
XLogP2.36
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833832
(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
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 135748907
5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 3689712
(5R)-5-(4-butoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910040
(5S)-5-(2,4-dichlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622736
(5S)-5-(3-bromo-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2c(c(=O)[nH]1)C(c1ccc[nH+]c1)C1C(=O)CC(C)(C)C=C1N2.
What is the InChIKey of 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?
The InChIKey is LPKSFSVKSKXAFY-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 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?
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 has a molecular weight of 369.47 g/mol, XLogP of 2.36, 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-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135533412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).