5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C19H22N4O4S — CID 135637833

IUPAC5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cccc(C2CC(=O)Nc3nc(N4CCSCC4)[nH]c(=O)c32)c1OC
InChIInChI=1S/C19H22N4O4S/c1-26-13-5-3-4-11(16(13)27-2)12-10-14(24)20-17-15(12)18(25)22-19(21-17)23-6-8-28-9-7-23/h3-5,12H,6-10H2,1-2H3,(H2,20,21,22,24,25)
InChIKeyVGYNAPHHZFMTQZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.81
Rot. Bonds4

About 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135637833) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135637833
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cccc(C2CC(=O)Nc3nc(N4CCSCC4)[nH]c(=O)c32)c1OC
InChIInChI=1S/C19H22N4O4S/c1-26-13-5-3-4-11(16(13)27-2)12-10-14(24)20-17-15(12)18(25)22-19(21-17)23-6-8-28-9-7-23/h3-5,12H,6-10H2,1-2H3,(H2,20,21,22,24,25)
InChIKeyVGYNAPHHZFMTQZ-UHFFFAOYSA-N
XLogP1.81
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-(2-methoxyphenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222397
2-(4-methylpiperazin-1-yl)-5-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637709
(5R)-5-(2,3-dimethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557216
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880399
2-phenyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135652236
5-(2-chlorophenyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637843
(5S)-5-(2,3-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880485
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
5-(2-ethoxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969469
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752115
(7R)-2-amino-7-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42556453

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135637833) is 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cccc(C2CC(=O)Nc3nc(N4CCSCC4)[nH]c(=O)c32)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VGYNAPHHZFMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-26-13-5-3-4-11(16(13)27-2)12-10-14(24)20-17-15(12)18(25)22-19(21-17)23-6-8-28-9-7-23/h3-5,12H,6-10H2,1-2H3,(H2,20,21,22,24,25).
What are the key properties of 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 402.48 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135637833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).