2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide

C25H26N4O5S — CID 135969239

IUPAC2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
SMILESCCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)ccc1OCC(N)=O
InChIInChI=1S/C25H26N4O5S/c1-3-33-19-10-16(8-9-18(19)34-12-20(26)30)17-11-21(31)27-23-22(17)24(32)29-25(28-23)35-13-15-6-4-14(2)5-7-15/h4-10,17H,3,11-13H2,1-2H3,(H2,26,30)(H2,27,28,29,31,32)
InChIKeyDQWZLPJUZFCVGD-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.11
Rot. Bonds9

About 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide

2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide (PubChem CID 135969239) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
PubChem CID135969239
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
SMILESCCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)ccc1OCC(N)=O
InChIInChI=1S/C25H26N4O5S/c1-3-33-19-10-16(8-9-18(19)34-12-20(26)30)17-11-21(31)27-23-22(17)24(32)29-25(28-23)35-13-15-6-4-14(2)5-7-15/h4-10,17H,3,11-13H2,1-2H3,(H2,26,30)(H2,27,28,29,31,32)
InChIKeyDQWZLPJUZFCVGD-UHFFFAOYSA-N
XLogP3.11
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide
CID 135969298
2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
CID 135969237
(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
2-[2-methoxy-4-[2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969297
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969182
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
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
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide?
The IUPAC name of 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide (CID 135969239) is 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide is CCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide?
The InChIKey is DQWZLPJUZFCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-3-33-19-10-16(8-9-18(19)34-12-20(26)30)17-11-21(31)27-23-22(17)24(32)29-25(28-23)35-13-15-6-4-14(2)5-7-15/h4-10,17H,3,11-13H2,1-2H3,(H2,26,30)(H2,27,28,29,31,32).
What are the key properties of 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide?
2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide has a molecular weight of 494.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide is sourced from PubChem (CID 135969239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).