2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C25H27N3O4S — CID 135969318

IUPAC2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1OCC(C)C
InChIInChI=1S/C25H27N3O4S/c1-15(2)13-32-19-10-9-17(11-20(19)31-3)18-12-21(29)26-23-22(18)24(30)28-25(27-23)33-14-16-7-5-4-6-8-16/h4-11,15,18H,12-14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyIPESDTNKZFPWBP-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.58
Rot. Bonds8

About 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969318) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969318
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1OCC(C)C
InChIInChI=1S/C25H27N3O4S/c1-15(2)13-32-19-10-9-17(11-20(19)31-3)18-12-21(29)26-23-22(18)24(30)28-25(27-23)33-14-16-7-5-4-6-8-16/h4-11,15,18H,12-14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyIPESDTNKZFPWBP-UHFFFAOYSA-N
XLogP4.58
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-benzylsulfanyl-5-(3-methoxy-4-prop-2-ynoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969303
(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
(5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880462
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969447
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969361

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969318) is 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1OCC(C)C.
What is the InChIKey of 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IPESDTNKZFPWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-15(2)13-32-19-10-9-17(11-20(19)31-3)18-12-21(29)26-23-22(18)24(30)28-25(27-23)33-14-16-7-5-4-6-8-16/h4-11,15,18H,12-14H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 465.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).