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

C22H19ClN4O3S — CID 135839000

IUPACmethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1cccnc1
InChIInChI=1S/C22H19ClN4O3S/c1-12-16(21(29)30-2)17(13-7-5-9-24-10-13)18-19(25-12)26-22(27-20(18)28)31-11-14-6-3-4-8-15(14)23/h3-10,17H,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyVFPSBSGUTRHZOL-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.11
Rot. Bonds5

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135839000) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135839000
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Namemethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1cccnc1
InChIInChI=1S/C22H19ClN4O3S/c1-12-16(21(29)30-2)17(13-7-5-9-24-10-13)18-19(25-12)26-22(27-20(18)28)31-11-14-6-3-4-8-15(14)23/h3-10,17H,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyVFPSBSGUTRHZOL-UHFFFAOYSA-N
XLogP4.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-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

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
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135538966
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
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
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755828
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 (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 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908
methyl (5R)-2-benzylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136718201
methyl (5R)-7-methyl-4-oxo-5-phenyl-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135816895
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(4-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135823222
methyl 2-ethylsulfanyl-7-methyl-4-oxo-5-(3-phenoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135551297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1cccnc1.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VFPSBSGUTRHZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-12-16(21(29)30-2)17(13-7-5-9-24-10-13)18-19(25-12)26-22(27-20(18)28)31-11-14-6-3-4-8-15(14)23/h3-10,17H,11H2,1-2H3,(H2,25,26,27,28).
What are the key properties of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135839000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).