5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C24H25N3O4S — CID 135546793

IUPAC5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-4-31-18-10-9-15(11-19(18)30-3)17-12-20(28)25-22-21(17)23(29)27-24(26-22)32-13-16-8-6-5-7-14(16)2/h5-11,17H,4,12-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBXXLPTMPJDQZOE-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.25
Rot. Bonds7

About 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135546793) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135546793
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-4-31-18-10-9-15(11-19(18)30-3)17-12-20(28)25-22-21(17)23(29)27-24(26-22)32-13-16-8-6-5-7-14(16)2/h5-11,17H,4,12-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBXXLPTMPJDQZOE-UHFFFAOYSA-N
XLogP4.25
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
2-Amino-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646
2-Amino-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550465
2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135403669
5-(3-Ethoxy-4-hydroxyphenyl)-2-(propylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546796
5-{(3-ethoxy-4-hydroxyphenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 5176732
5-(4-Ethoxy-3-methoxyphenyl)-1-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014769
2-{[(3-Chlorophenyl)methyl]sulfanyl}-5-(3-ethoxy-4-hydroxyphenyl)-1-methyl-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014773
1-Methyl-2-{[(4-methylphenyl)methyl]sulfanyl}-5-[4-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014777

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135546793) is 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BXXLPTMPJDQZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-31-18-10-9-15(11-19(18)30-3)17-12-20(28)25-22-21(17)23(29)27-24(26-22)32-13-16-8-6-5-7-14(16)2/h5-11,17H,4,12-13H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 451.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135546793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).