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

C21H22FN3O2S — CID 135593243

IUPAC(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H22FN3O2S/c1-2-3-11-28-21-24-19-18(20(27)25-21)16(12-7-9-13(22)10-8-12)17-14(23-19)5-4-6-15(17)26/h7-10,16H,2-6,11H2,1H3,(H2,23,24,25,27)/t16-/m1/s1
InChIKeyQCRZGZYXTRIVOK-MRXNPFEDSA-N
MW399.49 g/mol
LogP4.37
Rot. Bonds5

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

(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135593243) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135593243
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H22FN3O2S/c1-2-3-11-28-21-24-19-18(20(27)25-21)16(12-7-9-13(22)10-8-12)17-14(23-19)5-4-6-15(17)26/h7-10,16H,2-6,11H2,1H3,(H2,23,24,25,27)/t16-/m1/s1
InChIKeyQCRZGZYXTRIVOK-MRXNPFEDSA-N
XLogP4.37
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405396
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136676110
2-butylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405417
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
2-butylsulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405404
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
2-amino-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135930675
(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
2-ethylsulfanyl-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261316

Frequently Asked Questions

What is the IUPAC name of (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135593243) is (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is QCRZGZYXTRIVOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-3-11-28-21-24-19-18(20(27)25-21)16(12-7-9-13(22)10-8-12)17-14(23-19)5-4-6-15(17)26/h7-10,16H,2-6,11H2,1H3,(H2,23,24,25,27)/t16-/m1/s1.
What are the key properties of (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 399.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135593243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).