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

C16H18ClN3O3S — CID 24925098

IUPAC6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(Cl)c1OC
InChIInChI=1S/C16H18ClN3O3S/c1-22-12-4-3-9(13(17)14(12)23-2)7-20-6-5-11-10(8-20)15(21)19-16(24)18-11/h3-4H,5-8H2,1-2H3,(H2,18,19,21,24)
InChIKeyZYQFPSUOCPPDMK-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.66
Rot. Bonds4

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

6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925098) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925098
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(Cl)c1OC
InChIInChI=1S/C16H18ClN3O3S/c1-22-12-4-3-9(13(17)14(12)23-2)7-20-6-5-11-10(8-20)15(21)19-16(24)18-11/h3-4H,5-8H2,1-2H3,(H2,18,19,21,24)
InChIKeyZYQFPSUOCPPDMK-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
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665531
7-(2-chloro-3,4-dimethoxybenzyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665809
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917410
1-(3-Aminopropyl)-6-(2-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89556970
1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
CID 89557446
(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652173
(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652175
6-[(2,3-Dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924342
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925140
6-[(2-Chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925182
6-[(3,4-Diethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926020

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925098) is 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(Cl)c1OC.
What is the InChIKey of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZYQFPSUOCPPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-22-12-4-3-9(13(17)14(12)23-2)7-20-6-5-11-10(8-20)15(21)19-16(24)18-11/h3-4H,5-8H2,1-2H3,(H2,18,19,21,24).
What are the key properties of 6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-3,4-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-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).