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

C18H18N4O2S — CID 135735473

IUPAC(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18N4O2S/c1-2-25-18-21-16-15(17(24)22-18)13(10-5-4-8-19-9-10)14-11(20-16)6-3-7-12(14)23/h4-5,8-9,13H,2-3,6-7H2,1H3,(H2,20,21,22,24)/t13-/m1/s1
InChIKeyPBTAOTCVFDCJLX-CYBMUJFWSA-N
MW354.44 g/mol
LogP2.84
Rot. Bonds3

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

(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135735473) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135735473
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18N4O2S/c1-2-25-18-21-16-15(17(24)22-18)13(10-5-4-8-19-9-10)14-11(20-16)6-3-7-12(14)23/h4-5,8-9,13H,2-3,6-7H2,1H3,(H2,20,21,22,24)/t13-/m1/s1
InChIKeyPBTAOTCVFDCJLX-CYBMUJFWSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135551226
2-ethylsulfanyl-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261316
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
(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-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
(5S)-5-(2,5-dimethoxyphenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735481
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
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135735473) is (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is PBTAOTCVFDCJLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-25-18-21-16-15(17(24)22-18)13(10-5-4-8-19-9-10)14-11(20-16)6-3-7-12(14)23/h4-5,8-9,13H,2-3,6-7H2,1H3,(H2,20,21,22,24)/t13-/m1/s1.
What are the key properties of (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 354.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135735473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).