methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H25N3O6S — CID 135609210

IUPACmethyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1cc(OC)c(OC)cc1OC)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C21H25N3O6S/c1-7-31-21-23-18-17(19(25)24-21)16(15(10(2)22-18)20(26)30-6)11-8-13(28-4)14(29-5)9-12(11)27-3/h8-9,16H,7H2,1-6H3,(H2,22,23,24,25)
InChIKeyFIRVFWVVHJOCIF-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.91
Rot. Bonds7

About methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135609210) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135609210
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1cc(OC)c(OC)cc1OC)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C21H25N3O6S/c1-7-31-21-23-18-17(19(25)24-21)16(15(10(2)22-18)20(26)30-6)11-8-13(28-4)14(29-5)9-12(11)27-3/h8-9,16H,7H2,1-6H3,(H2,22,23,24,25)
InChIKeyFIRVFWVVHJOCIF-UHFFFAOYSA-N
XLogP2.91
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135447881
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135412548
methyl 2-ethylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135594271
methyl 2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460173
methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135892639
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135517189
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(4-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135823222
ethyl 2-ethylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135468720
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(3-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135551297
methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460892
ethyl 2-ethylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510840
methyl (5S)-7-methyl-5-(2-methylphenyl)-2-(2-methylpropylsulfanyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816886

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135609210) is methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCSc1nc2c(c(=O)[nH]1)C(c1cc(OC)c(OC)cc1OC)C(C(=O)OC)=C(C)N2.
What is the InChIKey of methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FIRVFWVVHJOCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-7-31-21-23-18-17(19(25)24-21)16(15(10(2)22-18)20(26)30-6)11-8-13(28-4)14(29-5)9-12(11)27-3/h8-9,16H,7H2,1-6H3,(H2,22,23,24,25).
What are the key properties of methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135609210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).