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

C22H26N4O3S — CID 134914526

IUPACmethyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(CC)CCn1c(=S)n(-c2ccccc2)c(=O)c2cc(C(=O)OC)c(C)nc21
InChIInChI=1S/C22H26N4O3S/c1-5-24(6-2)12-13-25-19-18(14-17(15(3)23-19)21(28)29-4)20(27)26(22(25)30)16-10-8-7-9-11-16/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyOJDOJTSYLGJJFM-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.35
Rot. Bonds7

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

methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 134914526) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID134914526
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namemethyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(CC)CCn1c(=S)n(-c2ccccc2)c(=O)c2cc(C(=O)OC)c(C)nc21
InChIInChI=1S/C22H26N4O3S/c1-5-24(6-2)12-13-25-19-18(14-17(15(3)23-19)21(28)29-4)20(27)26(22(25)30)16-10-8-7-9-11-16/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyOJDOJTSYLGJJFM-UHFFFAOYSA-N
XLogP3.35
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-[2-(diethylamino)ethylsulfanyl]-7-methyl-4-oxo-1-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 3076505
methyl 3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 29057460
methyl 6-(2-hydroxyethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 43864511
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 55365598
methyl 1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490228
methyl 3-(2-anilino-2-oxoethyl)-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250645
methyl 6-(2-methoxyethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 20855188
methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
CID 163322958
1-ethyl-3-phenyl-2-sulfanylidenequinazolin-4-one
CID 14043337
4-[2-(diethylamino)ethyl]-1,3-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 23332746
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
CID 68669960

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate (CID 134914526) is methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate is CCN(CC)CCn1c(=S)n(-c2ccccc2)c(=O)c2cc(C(=O)OC)c(C)nc21.
What is the InChIKey of methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OJDOJTSYLGJJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-24(6-2)12-13-25-19-18(14-17(15(3)23-19)21(28)29-4)20(27)26(22(25)30)16-10-8-7-9-11-16/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 134914526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).