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

C20H23N3O3S — CID 135505889

IUPACpropan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C20H23N3O3S/c1-10(2)26-19(25)14-12(4)21-17-16(18(24)23-20(22-17)27-5)15(14)13-8-6-11(3)7-9-13/h6-10,15H,1-5H3,(H2,21,22,23,24)
InChIKeyPAZMKLDOXYEABE-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.58
Rot. Bonds4

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

propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135505889) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135505889
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namepropan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C20H23N3O3S/c1-10(2)26-19(25)14-12(4)21-17-16(18(24)23-20(22-17)27-5)15(14)13-8-6-11(3)7-9-13/h6-10,15H,1-5H3,(H2,21,22,23,24)
InChIKeyPAZMKLDOXYEABE-UHFFFAOYSA-N
XLogP3.58
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 5-[4-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135521013
methyl 5-(4-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135449648
propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135481992
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
ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135540637
ethyl 2-ethylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510840
ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135600733
propan-2-yl 2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135449758
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
propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135460888
propan-2-yl (5S)-2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135708374

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135505889) is propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PAZMKLDOXYEABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-10(2)26-19(25)14-12(4)21-17-16(18(24)23-20(22-17)27-5)15(14)13-8-6-11(3)7-9-13/h6-10,15H,1-5H3,(H2,21,22,23,24).
What are the key properties of propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135505889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).