(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C19H20N4O2S — CID 135768404

IUPAC(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H20N4O2S/c1-10(2)26-19-22-17-16(18(25)23-19)14(11-5-4-8-20-9-11)15-12(21-17)6-3-7-13(15)24/h4-5,8-10,14H,3,6-7H2,1-2H3,(H2,21,22,23,25)/t14-/m0/s1
InChIKeySZINQTCACXGNLQ-AWEZNQCLSA-N
MW368.46 g/mol
LogP3.23
Rot. Bonds3

About (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135768404) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135768404
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H20N4O2S/c1-10(2)26-19-22-17-16(18(25)23-19)14(11-5-4-8-20-9-11)15-12(21-17)6-3-7-13(15)24/h4-5,8-10,14H,3,6-7H2,1-2H3,(H2,21,22,23,25)/t14-/m0/s1
InChIKeySZINQTCACXGNLQ-AWEZNQCLSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(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
(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735473
(5S)-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768400
(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
(5R)-2-[(2R)-butan-2-yl]sulfanyl-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768469
5-[4-(diethylamino)phenyl]-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534955
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
5-(2,3-dimethoxyphenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534940
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136754984
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(4-chlorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135556809
2-butan-2-ylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405499
2-butan-2-ylsulfanyl-5-[4-(diethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405522

Frequently Asked Questions

What is the IUPAC name of (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SZINQTCACXGNLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-10(2)26-19-22-17-16(18(25)23-19)14(11-5-4-8-20-9-11)15-12(21-17)6-3-7-13(15)24/h4-5,8-10,14H,3,6-7H2,1-2H3,(H2,21,22,23,25)/t14-/m0/s1.
What are the key properties of (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 368.46 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135768404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).