(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

C21H24N4O2S — CID 135593260

IUPAC(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
SMILESCC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H24N4O2S/c1-11(2)28-20-24-18-17(19(27)25-20)15(12-6-5-7-22-10-12)16-13(23-18)8-21(3,4)9-14(16)26/h5-7,10-11,15H,8-9H2,1-4H3,(H2,23,24,25,27)/t15-/m0/s1
InChIKeyKUXFIAMHVIWREK-HNNXBMFYSA-N
MW396.52 g/mol
LogP3.87
Rot. Bonds3

About (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

(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 (PubChem CID 135593260) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135593260
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(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
SMILESCC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H24N4O2S/c1-11(2)28-20-24-18-17(19(27)25-20)15(12-6-5-7-22-10-12)16-13(23-18)8-21(3,4)9-14(16)26/h5-7,10-11,15H,8-9H2,1-4H3,(H2,23,24,25,27)/t15-/m0/s1
InChIKeyKUXFIAMHVIWREK-HNNXBMFYSA-N
XLogP3.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
5-(3-chlorophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535100
8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535106
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
8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535121
(5R)-5-(4-hydroxy-3-nitrophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136745490
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
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405567
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (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?
The InChIKey is KUXFIAMHVIWREK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-11(2)28-20-24-18-17(19(27)25-20)15(12-6-5-7-22-10-12)16-13(23-18)8-21(3,4)9-14(16)26/h5-7,10-11,15H,8-9H2,1-4H3,(H2,23,24,25,27)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135593260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).