(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C26H24FN3O5S — CID 136743628

IUPAC(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O
InChIInChI=1S/C26H24FN3O5S/c1-34-18-10-14(11-19(35-2)23(18)32)20-21-16(8-5-9-17(21)31)28-24-22(20)25(33)30-26(29-24)36-12-13-6-3-4-7-15(13)27/h3-4,6-7,10-11,20,32H,5,8-9,12H2,1-2H3,(H2,28,29,30,33)/t20-/m0/s1
InChIKeyUKPFJRCEGUZINB-FQEVSTJZSA-N
MW509.56 g/mol
LogP4.49
Rot. Bonds6

About (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136743628) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136743628
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O
InChIInChI=1S/C26H24FN3O5S/c1-34-18-10-14(11-19(35-2)23(18)32)20-21-16(8-5-9-17(21)31)28-24-22(20)25(33)30-26(29-24)36-12-13-6-3-4-7-15(13)27/h3-4,6-7,10-11,20,32H,5,8-9,12H2,1-2H3,(H2,28,29,30,33)/t20-/m0/s1
InChIKeyUKPFJRCEGUZINB-FQEVSTJZSA-N
XLogP4.49
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135518923
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136862502
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135464447
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135443243
(5R)-5-(4-hydroxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768455
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935390
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135935241
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136899071
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935388
(5S)-5-(3,4-dimethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747848

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 136743628) is (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O.
What is the InChIKey of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is UKPFJRCEGUZINB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-34-18-10-14(11-19(35-2)23(18)32)20-21-16(8-5-9-17(21)31)28-24-22(20)25(33)30-26(29-24)36-12-13-6-3-4-7-15(13)27/h3-4,6-7,10-11,20,32H,5,8-9,12H2,1-2H3,(H2,28,29,30,33)/t20-/m0/s1.
What are the key properties of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 509.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136743628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).