2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide

C27H30N4O3S — CID 126234490

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
SMILESC=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H30N4O3S/c1-6-7-23-13-22(14-24(33-5)26(23)34-16-21-10-8-18(2)9-11-21)15-28-31-25(32)17-35-27-29-19(3)12-20(4)30-27/h6,8-15H,1,7,16-17H2,2-5H3,(H,31,32)/b28-15-
InChIKeyWXOAPTDUIYWTCA-MBTHVWNTSA-N
MW490.63 g/mol
LogP4.96
Rot. Bonds11

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide (PubChem CID 126234490) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
PubChem CID126234490
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
SMILESC=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H30N4O3S/c1-6-7-23-13-22(14-24(33-5)26(23)34-16-21-10-8-18(2)9-11-21)15-28-31-25(32)17-35-27-29-19(3)12-20(4)30-27/h6,8-15H,1,7,16-17H2,2-5H3,(H,31,32)/b28-15-
InChIKeyWXOAPTDUIYWTCA-MBTHVWNTSA-N
XLogP4.96
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126240724
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126243724
4-[[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126235664
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126238852
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)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126222799
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126214291
N-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126236676
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126250893
1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea
CID 4043593
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide (CID 126234490) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide is C=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
The InChIKey is WXOAPTDUIYWTCA-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-6-7-23-13-22(14-24(33-5)26(23)34-16-21-10-8-18(2)9-11-21)15-28-31-25(32)17-35-27-29-19(3)12-20(4)30-27/h6,8-15H,1,7,16-17H2,2-5H3,(H,31,32)/b28-15-.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide has a molecular weight of 490.63 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).