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

C21H24ClN3O3S — CID 135957835

IUPACpropan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C21H24ClN3O3S/c1-5-10-29-21-24-18-17(19(26)25-21)16(13-6-8-14(22)9-7-13)15(12(4)23-18)20(27)28-11(2)3/h6-9,11,16H,5,10H2,1-4H3,(H2,23,24,25,26)/t16-/m0/s1
InChIKeyLLZPJPNRLOJOSC-INIZCTEOSA-N
MW433.96 g/mol
LogP4.71
Rot. Bonds6

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

propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135957835) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135957835
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Namepropan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C21H24ClN3O3S/c1-5-10-29-21-24-18-17(19(26)25-21)16(13-6-8-14(22)9-7-13)15(12(4)23-18)20(27)28-11(2)3/h6-9,11,16H,5,10H2,1-4H3,(H2,23,24,25,26)/t16-/m0/s1
InChIKeyLLZPJPNRLOJOSC-INIZCTEOSA-N
XLogP4.71
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829616
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 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135505889
ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657928
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-(dimethylamino)phenyl]-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135521013
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
methyl 5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135892639
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
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LLZPJPNRLOJOSC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-5-10-29-21-24-18-17(19(26)25-21)16(13-6-8-14(22)9-7-13)15(12(4)23-18)20(27)28-11(2)3/h6-9,11,16H,5,10H2,1-4H3,(H2,23,24,25,26)/t16-/m0/s1.
What are the key properties of propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 433.96 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5R)-5-(4-chlorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135957835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).