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

C22H26N4O2S — CID 135712410

IUPAC8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)CSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H26N4O2S/c1-12(2)11-29-21-25-19-18(20(28)26-21)16(13-5-7-23-8-6-13)17-14(24-19)9-22(3,4)10-15(17)27/h5-8,12,16H,9-11H2,1-4H3,(H2,24,25,26,28)
InChIKeyRSBXGFXPYKJFFX-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.11
Rot. Bonds4

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

8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712410) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135712410
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)CSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H26N4O2S/c1-12(2)11-29-21-25-19-18(20(28)26-21)16(13-5-7-23-8-6-13)17-14(24-19)9-22(3,4)10-15(17)27/h5-8,12,16H,9-11H2,1-4H3,(H2,24,25,26,28)
InChIKeyRSBXGFXPYKJFFX-UHFFFAOYSA-N
XLogP4.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(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
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712405
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712437
5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712406
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
(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-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712429
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
(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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712410) is 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC(C)CSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is RSBXGFXPYKJFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-12(2)11-29-21-25-19-18(20(28)26-21)16(13-5-7-23-8-6-13)17-14(24-19)9-22(3,4)10-15(17)27/h5-8,12,16H,9-11H2,1-4H3,(H2,24,25,26,28).
What are the key properties of 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 410.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).