ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H25N3O3S — CID 135658005

IUPACethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C21H25N3O3S/c1-4-6-12-28-21-23-18-17(19(25)24-21)16(14-10-8-7-9-11-14)15(13(3)22-18)20(26)27-5-2/h7-11,16H,4-6,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyXEHWEOYGTZAQSP-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135658005) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135658005
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C21H25N3O3S/c1-4-6-12-28-21-23-18-17(19(25)24-21)16(14-10-8-7-9-11-14)15(13(3)22-18)20(26)27-5-2/h7-11,16H,4-6,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyXEHWEOYGTZAQSP-UHFFFAOYSA-N
XLogP4.06
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S)-2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815888
ethyl 2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135703451
ethyl 2-butylsulfanyl-5-(3-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135892652
ethyl (5R)-2-butylsulfanyl-7-methyl-5-(2-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136762010
prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658016
ethyl 2-ethylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510840
ethyl (5R)-2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829617
ethyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510475
ethyl 2-ethylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135468720
ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829616
prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815919
methyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136761998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135658005) is ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C(C(=O)OCC)=C(C)N2.
What is the InChIKey of ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XEHWEOYGTZAQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-6-12-28-21-23-18-17(19(25)24-21)16(14-10-8-7-9-11-14)15(13(3)22-18)20(26)27-5-2/h7-11,16H,4-6,12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butylsulfanyl-7-methyl-4-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135658005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).