2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H23N5O5S — CID 92884099

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N5O5S/c1-15-9-16(2)26-23(25-15)34-14-22(29)27-24-12-17-7-8-20(21(11-17)32-3)33-13-18-5-4-6-19(10-18)28(30)31/h4-12H,13-14H2,1-3H3,(H,27,29)/b24-12+
InChIKeyDPPVCKMJUCDRKI-WYMPLXKRSA-N
MW481.53 g/mol
LogP3.83
Rot. Bonds10

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 92884099) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID92884099
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N5O5S/c1-15-9-16(2)26-23(25-15)34-14-22(29)27-24-12-17-7-8-20(21(11-17)32-3)33-13-18-5-4-6-19(10-18)28(30)31/h4-12H,13-14H2,1-3H3,(H,27,29)/b24-12+
InChIKeyDPPVCKMJUCDRKI-WYMPLXKRSA-N
XLogP3.83
TPSA128.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126250893
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 26058180
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126246379
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-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126238852

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 92884099) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is DPPVCKMJUCDRKI-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-15-9-16(2)26-23(25-15)34-14-22(29)27-24-12-17-7-8-20(21(11-17)32-3)33-13-18-5-4-6-19(10-18)28(30)31/h4-12H,13-14H2,1-3H3,(H,27,29)/b24-12+.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 481.53 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 92884099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).