benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C16H16ClN3O2S — CID 86613161

IUPACbenzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc(Cl)c2c(n1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H16ClN3O2S/c1-23-15-18-13-7-8-20(9-12(13)14(17)19-15)16(21)22-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyYKCURVQTYAPRGV-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.55
Rot. Bonds3

About benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 86613161) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID86613161
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Namebenzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc(Cl)c2c(n1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H16ClN3O2S/c1-23-15-18-13-7-8-20(9-12(13)14(17)19-15)16(21)22-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyYKCURVQTYAPRGV-UHFFFAOYSA-N
XLogP3.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050275
benzyl 2-(4-methylpiperidin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050415
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855529
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 4-[[[5-chloro-2,6-bis(methylsulfanyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 23577287
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
benzyl 2-sulfamoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 22406958
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 138492194
benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 122461098

Frequently Asked Questions

What is the IUPAC name of benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 86613161) is benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CSc1nc(Cl)c2c(n1)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is YKCURVQTYAPRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-23-15-18-13-7-8-20(9-12(13)14(17)19-15)16(21)22-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 349.84 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86613161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).