(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

C26H24FN3O3S — CID 135935388

IUPAC(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccc(O)c1
InChIInChI=1S/C26H24FN3O3S/c1-26(2)11-18-21(19(32)12-26)20(14-7-5-8-16(31)10-14)22-23(28-18)29-25(30-24(22)33)34-13-15-6-3-4-9-17(15)27/h3-10,20,31H,11-13H2,1-2H3,(H2,28,29,30,33)/t20-/m1/s1
InChIKeyIDQMCZZFWQVOJR-HXUWFJFHSA-N
MW477.56 g/mol
LogP5.11
Rot. Bonds4

About (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

(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 (PubChem CID 135935388) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135935388
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name(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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccc(O)c1
InChIInChI=1S/C26H24FN3O3S/c1-26(2)11-18-21(19(32)12-26)20(14-7-5-8-16(31)10-14)22-23(28-18)29-25(30-24(22)33)34-13-15-6-3-4-9-17(15)27/h3-10,20,31H,11-13H2,1-2H3,(H2,28,29,30,33)/t20-/m1/s1
InChIKeyIDQMCZZFWQVOJR-HXUWFJFHSA-N
XLogP5.11
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 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-[(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-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935390
(5S)-5-[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772270
5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135507083
(5S)-2-benzylsulfanyl-5-(3-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935371
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135572462
2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135418845
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
(5S)-5-(4-bromophenyl)-8,8-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714256
(5S)-5-(4-fluorophenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761941
(5S)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761909
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccc(O)c1.
What is the InChIKey of (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?
The InChIKey is IDQMCZZFWQVOJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-26(2)11-18-21(19(32)12-26)20(14-7-5-8-16(31)10-14)22-23(28-18)29-25(30-24(22)33)34-13-15-6-3-4-9-17(15)27/h3-10,20,31H,11-13H2,1-2H3,(H2,28,29,30,33)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.56 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135935388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).