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

C21H26N4O3S — CID 135657957

IUPACpropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccnc2)c2c(nc(SCC(C)C)[nH]c2=O)N1
InChIInChI=1S/C21H26N4O3S/c1-11(2)10-29-21-24-18-17(19(26)25-21)16(14-7-6-8-22-9-14)15(13(5)23-18)20(27)28-12(3)4/h6-9,11-12,16H,10H2,1-5H3,(H2,23,24,25,26)
InChIKeyZPOKRRHJMWCRBC-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.70
Rot. Bonds6

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

propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135657957) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135657957
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Namepropan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccnc2)c2c(nc(SCC(C)C)[nH]c2=O)N1
InChIInChI=1S/C21H26N4O3S/c1-11(2)10-29-21-24-18-17(19(26)25-21)16(14-7-6-8-22-9-14)15(13(5)23-18)20(27)28-12(3)4/h6-9,11-12,16H,10H2,1-5H3,(H2,23,24,25,26)
InChIKeyZPOKRRHJMWCRBC-UHFFFAOYSA-N
XLogP3.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
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
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657984
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135839000
propan-2-yl 5-(3-bromophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135506841
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
ethyl (5S)-7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136767123
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
propan-2-yl 2-ethylsulfanyl-7-methyl-4-oxo-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135488636
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
propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510212

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135657957) is propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccnc2)c2c(nc(SCC(C)C)[nH]c2=O)N1.
What is the InChIKey of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZPOKRRHJMWCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-11(2)10-29-21-24-18-17(19(26)25-21)16(14-7-6-8-22-9-14)15(13(5)23-18)20(27)28-12(3)4/h6-9,11-12,16H,10H2,1-5H3,(H2,23,24,25,26).
What are the key properties of propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyl-2-(2-methylpropylsulfanyl)-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135657957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).