6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C16H22ClN5S — CID 24911909

IUPAC6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCCc1nc(Cl)c(CN2CCc3nc(SC)ncc3C2)[nH]1
InChIInChI=1S/C16H22ClN5S/c1-3-4-5-14-19-13(15(17)21-14)10-22-7-6-12-11(9-22)8-18-16(20-12)23-2/h8H,3-7,9-10H2,1-2H3,(H,19,21)
InChIKeyCHYLYEAZAYMZHM-UHFFFAOYSA-N
MW351.91 g/mol
LogP3.48
Rot. Bonds6

About 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24911909) has the molecular formula C16H22ClN5S and a molecular weight of 351.91 g/mol. Its IUPAC name is 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24911909
Molecular FormulaC16H22ClN5S
Molecular Weight351.91 g/mol
Exact Mass351.13
IUPAC Name6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCCc1nc(Cl)c(CN2CCc3nc(SC)ncc3C2)[nH]1
InChIInChI=1S/C16H22ClN5S/c1-3-4-5-14-19-13(15(17)21-14)10-22-7-6-12-11(9-22)8-18-16(20-12)23-2/h8H,3-7,9-10H2,1-2H3,(H,19,21)
InChIKeyCHYLYEAZAYMZHM-UHFFFAOYSA-N
XLogP3.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916718
6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929216
6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911993
5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2,4-triol
CID 24928418
6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910166
2-methylsulfanyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928187
6-[(2-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913379
4-methyl-2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24909119
6-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916340
6-[(2-butyl-1H-imidazol-5-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911180
6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910334
1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperazine
CID 10404561

Frequently Asked Questions

What is the IUPAC name of 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24911909) is 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCCCc1nc(Cl)c(CN2CCc3nc(SC)ncc3C2)[nH]1.
What is the InChIKey of 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is CHYLYEAZAYMZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5S/c1-3-4-5-14-19-13(15(17)21-14)10-22-7-6-12-11(9-22)8-18-16(20-12)23-2/h8H,3-7,9-10H2,1-2H3,(H,19,21).
What are the key properties of 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 351.91 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24911909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).