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

C20H20BrN3O2S — CID 135915989

IUPAC(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H20BrN3O2S/c1-2-10-27-20-23-18-17(19(26)24-20)15(11-6-3-4-7-12(11)21)16-13(22-18)8-5-9-14(16)25/h3-4,6-7,15H,2,5,8-10H2,1H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyVVFIYCJBMIZNSO-OAHLLOKOSA-N
MW446.37 g/mol
LogP4.60
Rot. Bonds4

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

(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135915989) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135915989
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H20BrN3O2S/c1-2-10-27-20-23-18-17(19(26)24-20)15(11-6-3-4-7-12(11)21)16-13(22-18)8-5-9-14(16)25/h3-4,6-7,15H,2,5,8-10H2,1H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyVVFIYCJBMIZNSO-OAHLLOKOSA-N
XLogP4.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(2-bromophenyl)-2-propylsulfanyl-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

2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405396
(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768454
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
(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-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135551226
5-(2-methoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135399403
(5R)-5-(4-hydroxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768455
(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136676110
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135915989) is (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2.
What is the InChIKey of (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is VVFIYCJBMIZNSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-2-10-27-20-23-18-17(19(26)24-20)15(11-6-3-4-7-12(11)21)16-13(22-18)8-5-9-14(16)25/h3-4,6-7,15H,2,5,8-10H2,1H3,(H2,22,23,24,26)/t15-/m1/s1.
What are the key properties of (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 446.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135915989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).