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

C22H27N3O3S — CID 135705974

IUPACmethyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C22H27N3O3S/c1-6-11-29-22-24-19-18(20(26)25-22)17(16(13(4)23-19)21(27)28-5)15-9-7-14(8-10-15)12(2)3/h7-10,12,17H,6,11H2,1-5H3,(H2,23,24,25,26)
InChIKeyVGFKYDAJAVXQEV-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.40
Rot. Bonds6

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

methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135705974) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135705974
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namemethyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C22H27N3O3S/c1-6-11-29-22-24-19-18(20(26)25-22)17(16(13(4)23-19)21(27)28-5)15-9-7-14(8-10-15)12(2)3/h7-10,12,17H,6,11H2,1-5H3,(H2,23,24,25,26)
InChIKeyVGFKYDAJAVXQEV-UHFFFAOYSA-N
XLogP4.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908
propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135957835
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 (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136761998
methyl (5R)-7-methyl-4-oxo-2-propylsulfanyl-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135811649
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 2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135412548
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
methyl (5R)-7-methyl-5-(3-methylthiophen-2-yl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135811631
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

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135705974) is methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C(C)C)cc1)C(C(=O)OC)=C(C)N2.
What is the InChIKey of methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VGFKYDAJAVXQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-6-11-29-22-24-19-18(20(26)25-22)17(16(13(4)23-19)21(27)28-5)15-9-7-14(8-10-15)12(2)3/h7-10,12,17H,6,11H2,1-5H3,(H2,23,24,25,26).
What are the key properties of methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135705974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).