ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate

C23H28N4O3S — CID 3076505

IUPACethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)nc(SCCN(CC)CC)n(-c3ccccc3)c2nc1C
InChIInChI=1S/C23H28N4O3S/c1-5-26(6-2)13-14-31-23-25-21(28)19-15-18(22(29)30-7-3)16(4)24-20(19)27(23)17-11-9-8-10-12-17/h8-12,15H,5-7,13-14H2,1-4H3
InChIKeyWPRUPBSDJGRKAK-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.70
Rot. Bonds9

About ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3076505) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID3076505
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Nameethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)nc(SCCN(CC)CC)n(-c3ccccc3)c2nc1C
InChIInChI=1S/C23H28N4O3S/c1-5-26(6-2)13-14-31-23-25-21(28)19-15-18(22(29)30-7-3)16(4)24-20(19)27(23)17-11-9-8-10-12-17/h8-12,15H,5-7,13-14H2,1-4H3
InChIKeyWPRUPBSDJGRKAK-UHFFFAOYSA-N
XLogP3.70
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
CID 134914526
ethyl 7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridine-3-carboxylate
CID 142225623
ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
ethyl 2-oxo-1-phenyl-1,7-naphthyridine-3-carboxylate
CID 122512958
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
ethyl 2-methyl-5-oxo-6-(2-phenylethyl)-1,6-naphthyridine-3-carboxylate
CID 14666346
ethyl 6-(2-aminophenyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 639609
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
CID 86059330
2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184002
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 7-methyl-2,4-dioxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822166

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate (CID 3076505) is ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(=O)nc(SCCN(CC)CC)n(-c3ccccc3)c2nc1C.
What is the InChIKey of ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WPRUPBSDJGRKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-5-26(6-2)13-14-31-23-25-21(28)19-15-18(22(29)30-7-3)16(4)24-20(19)27(23)17-11-9-8-10-12-17/h8-12,15H,5-7,13-14H2,1-4H3.
What are the key properties of ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3076505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).