2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C18H22N4O4S — CID 6029033

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O4S/c1-11-6-12(2)21-18(20-11)27-10-16(23)22-19-9-13-7-14(24-3)17(26-5)15(8-13)25-4/h6-9H,10H2,1-5H3,(H,22,23)/b19-9-
InChIKeyJBGSTOBRBLUGSH-OCKHKDLRSA-N
MW390.47 g/mol
LogP2.36
Rot. Bonds8

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6029033) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID6029033
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O4S/c1-11-6-12(2)21-18(20-11)27-10-16(23)22-19-9-13-7-14(24-3)17(26-5)15(8-13)25-4/h6-9H,10H2,1-5H3,(H,22,23)/b19-9-
InChIKeyJBGSTOBRBLUGSH-OCKHKDLRSA-N
XLogP2.36
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126252264
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126239849
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126238852
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 51432856
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126234490
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126236676
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126240724
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
CID 135607054

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 6029033) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is JBGSTOBRBLUGSH-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-6-12(2)21-18(20-11)27-10-16(23)22-19-9-13-7-14(24-3)17(26-5)15(8-13)25-4/h6-9H,10H2,1-5H3,(H,22,23)/b19-9-.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 390.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).