6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C16H18ClN3O2S — CID 24929059

IUPAC6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(Cl)c1OC
InChIInChI=1S/C16H18ClN3O2S/c1-21-13-4-3-10(14(17)15(13)22-2)8-20-6-5-12-11(9-20)7-18-16(23)19-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19,23)
InChIKeyILWMRXBSVNJXHM-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.37
Rot. Bonds4

About 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929059) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929059
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(Cl)c1OC
InChIInChI=1S/C16H18ClN3O2S/c1-21-13-4-3-10(14(17)15(13)22-2)8-20-6-5-12-11(9-20)7-18-16(23)19-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19,23)
InChIKeyILWMRXBSVNJXHM-UHFFFAOYSA-N
XLogP3.37
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23790509
8-(3-chloro-2-methylphenyl)-2-(3,4-dimethoxyphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 24048234
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925098
6-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926397
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929101
6-[(2-Chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929143
6-[(3,4-Diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929983
6-[(3,4-Dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24930088
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932744
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-prop-2-enylpiperidin-4-amine
CID 56783142
N'-[(2-chloro-3,4-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 63625177
3-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 63625528

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929059) is 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(Cl)c1OC.
What is the InChIKey of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is ILWMRXBSVNJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-21-13-4-3-10(14(17)15(13)22-2)8-20-6-5-12-11(9-20)7-18-16(23)19-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19,23).
What are the key properties of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 351.86 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).