6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H18ClN3O3S — CID 24926397

IUPAC6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(Cl)c1OC
InChIInChI=1S/C16H18ClN3O3S/c1-22-13-6-9(5-11(17)14(13)23-2)7-20-4-3-12-10(8-20)15(21)19-16(24)18-12/h5-6H,3-4,7-8H2,1-2H3,(H2,18,19,21,24)
InChIKeyOPAHBTJGDHUGJY-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.66
Rot. Bonds4

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

6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926397) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926397
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(Cl)c1OC
InChIInChI=1S/C16H18ClN3O3S/c1-22-13-6-9(5-11(17)14(13)23-2)7-20-4-3-12-10(8-20)15(21)19-16(24)18-12/h5-6H,3-4,7-8H2,1-2H3,(H2,18,19,21,24)
InChIKeyOPAHBTJGDHUGJY-UHFFFAOYSA-N
XLogP2.66
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44246403
CID 44246403
(4S)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8810994
(4R)-4-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-N,N-diethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8810995
6-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918647
1-{4-[3-Chloro-5-ethoxy-4-(2-propyn-1-yloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}ethanone
CID 2942541
4-(3-Chloro-4,5-dimethoxyphenyl)-6-methyl-N~5~-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2947792
[2-Chloro-4-(3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)-6-methoxyphenyl] 2-methylpropanoate
CID 175767251
(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1306171
(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1306174
1-[(4R)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 7439383
1-[(4S)-4-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 7439384
ethyl (4S)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651743

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926397) is 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(Cl)c1OC.
What is the InChIKey of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OPAHBTJGDHUGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-22-13-6-9(5-11(17)14(13)23-2)7-20-4-3-12-10(8-20)15(21)19-16(24)18-12/h5-6H,3-4,7-8H2,1-2H3,(H2,18,19,21,24).
What are the key properties of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 367.86 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).