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

C18H18N4O2S — CID 135551226

IUPAC2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccccn1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18N4O2S/c1-2-25-18-21-16-15(17(24)22-18)14(10-6-3-4-9-19-10)13-11(20-16)7-5-8-12(13)23/h3-4,6,9,14H,2,5,7-8H2,1H3,(H2,20,21,22,24)
InChIKeyHLEGCNDCKMGPGI-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.84
Rot. Bonds3

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

2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135551226) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135551226
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccccn1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18N4O2S/c1-2-25-18-21-16-15(17(24)22-18)14(10-6-3-4-9-19-10)13-11(20-16)7-5-8-12(13)23/h3-4,6,9,14H,2,5,7-8H2,1H3,(H2,20,21,22,24)
InChIKeyHLEGCNDCKMGPGI-UHFFFAOYSA-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 2-ethylsulfanyl-5-pyridin-2-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

(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735473
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
2-ethylsulfanyl-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261316
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
(5S)-5-(2,5-dimethoxyphenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735481
2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405396
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
(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
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
(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 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135551226) is 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCSc1nc2c(c(=O)[nH]1)C(c1ccccn1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is HLEGCNDCKMGPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-25-18-21-16-15(17(24)22-18)14(10-6-3-4-9-19-10)13-11(20-16)7-5-8-12(13)23/h3-4,6,9,14H,2,5,7-8H2,1H3,(H2,20,21,22,24).
What are the key properties of 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-ethylsulfanyl-5-pyridin-2-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 2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135551226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).