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

C17H21N3O4S — CID 24924489

IUPAC2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O4S/c1-22-13-7-15(24-3)14(23-2)6-10(13)8-20-5-4-12-11(9-20)16(21)19-17(25)18-12/h6-7H,4-5,8-9H2,1-3H3,(H2,18,19,21,25)
InChIKeyUCBACDRMIMEJDV-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.02
Rot. Bonds5

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

2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924489) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924489
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O4S/c1-22-13-7-15(24-3)14(23-2)6-10(13)8-20-5-4-12-11(9-20)16(21)19-17(25)18-12/h6-7H,4-5,8-9H2,1-3H3,(H2,18,19,21,25)
InChIKeyUCBACDRMIMEJDV-UHFFFAOYSA-N
XLogP2.02
TPSA79.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 44246403
CID 44246403
6-Hydroxy-2-sulfanyl-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 1969566
6-(2,5-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 76326607
4-(2,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111143
2-(Dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665481
Methyl 6-methyl-2-thioxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2816663
2-(Dimethylamino)-7-[(2,3,4-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665479
2-(4-Methylpiperazin-1-YL)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665510
2-(Morpholin-4-YL)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136816259
(8E)-6-ethyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 5470868
2-[3-[4-Oxo-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)pyrimidin-1-yl]propyl]guanidine;2,2,2-trifluoroacetic acid
CID 89557471
[[N'-[3-[4-oxo-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)pyrimidin-1-yl]propyl]carbamimidoyl]amino] 2,2,2-trifluoroacetate
CID 89886033

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924489) is 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(OC)c(OC)cc1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UCBACDRMIMEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-22-13-7-15(24-3)14(23-2)6-10(13)8-20-5-4-12-11(9-20)16(21)19-17(25)18-12/h6-7H,4-5,8-9H2,1-3H3,(H2,18,19,21,25).
What are the key properties of 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 363.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).