(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

C27H26FN3O3S — CID 135935390

IUPAC(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
SMILESCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c1
InChIInChI=1S/C27H26FN3O3S/c1-27(2)12-19-22(20(32)13-27)21(15-8-6-9-17(11-15)34-3)23-24(29-19)30-26(31-25(23)33)35-14-16-7-4-5-10-18(16)28/h4-11,21H,12-14H2,1-3H3,(H2,29,30,31,33)/t21-/m1/s1
InChIKeyCZKAMNZALJFKAB-OAQYLSRUSA-N
MW491.59 g/mol
LogP5.41
Rot. Bonds5

About (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

(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 (PubChem CID 135935390) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135935390
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name(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
SMILESCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c1
InChIInChI=1S/C27H26FN3O3S/c1-27(2)12-19-22(20(32)13-27)21(15-8-6-9-17(11-15)34-3)23-24(29-19)30-26(31-25(23)33)35-14-16-7-4-5-10-18(16)28/h4-11,21H,12-14H2,1-3H3,(H2,29,30,31,33)/t21-/m1/s1
InChIKeyCZKAMNZALJFKAB-OAQYLSRUSA-N
XLogP5.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-5-(3-methoxyphenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935360
(5S)-5-(3-methoxyphenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935361
(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
(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
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
5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135817211
(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714288

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c1.
What is the InChIKey of (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?
The InChIKey is CZKAMNZALJFKAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-27(2)12-19-22(20(32)13-27)21(15-8-6-9-17(11-15)34-3)23-24(29-19)30-26(31-25(23)33)35-14-16-7-4-5-10-18(16)28/h4-11,21H,12-14H2,1-3H3,(H2,29,30,31,33)/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).