2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C25H24N4O2S — CID 135415774

IUPAC2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)C=C2Nc3nc(SCc4ccccc4)[nH]c(=O)c3C(c3ccncc3)C2C(=O)C1
InChIInChI=1S/C25H24N4O2S/c1-25(2)12-17-20(18(30)13-25)19(16-8-10-26-11-9-16)21-22(27-17)28-24(29-23(21)31)32-14-15-6-4-3-5-7-15/h3-12,19-20H,13-14H2,1-2H3,(H2,27,28,29,31)
InChIKeyBWMHNXZNLIYHTH-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.51
Rot. Bonds4

About 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135415774) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135415774
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)C=C2Nc3nc(SCc4ccccc4)[nH]c(=O)c3C(c3ccncc3)C2C(=O)C1
InChIInChI=1S/C25H24N4O2S/c1-25(2)12-17-20(18(30)13-25)19(16-8-10-26-11-9-16)21-22(27-17)28-24(29-23(21)31)32-14-15-6-4-3-5-7-15/h3-12,19-20H,13-14H2,1-2H3,(H2,27,28,29,31)
InChIKeyBWMHNXZNLIYHTH-UHFFFAOYSA-N
XLogP4.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

8,8-dimethyl-2-methylsulfanyl-5-pyridin-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135533413
8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135533412
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 135748907
(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833829
2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135906322
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833832
(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-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135415774) is 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)C=C2Nc3nc(SCc4ccccc4)[nH]c(=O)c3C(c3ccncc3)C2C(=O)C1.
What is the InChIKey of 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is BWMHNXZNLIYHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-25(2)12-17-20(18(30)13-25)19(16-8-10-26-11-9-16)21-22(27-17)28-24(29-23(21)31)32-14-15-6-4-3-5-7-15/h3-12,19-20H,13-14H2,1-2H3,(H2,27,28,29,31).
What are the key properties of 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 444.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135415774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).