N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide

C26H31N5O3 — CID 143218984

IUPACN-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide
SMILESCOc1ccc(CCCNc2cc(-c3cccc(C(=O)/N=C(\C)N(C)C)c3)nc(OC)n2)cc1
InChIInChI=1S/C26H31N5O3/c1-18(31(2)3)28-25(32)21-10-6-9-20(16-21)23-17-24(30-26(29-23)34-5)27-15-7-8-19-11-13-22(33-4)14-12-19/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,27,29,30)/b28-18+
InChIKeyDNQLTKTZSXNGDB-MTDXEUNCSA-N
MW461.57 g/mol
LogP4.33
Rot. Bonds9

About N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide

N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide (PubChem CID 143218984) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide
PubChem CID143218984
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide
SMILESCOc1ccc(CCCNc2cc(-c3cccc(C(=O)/N=C(\C)N(C)C)c3)nc(OC)n2)cc1
InChIInChI=1S/C26H31N5O3/c1-18(31(2)3)28-25(32)21-10-6-9-20(16-21)23-17-24(30-26(29-23)34-5)27-15-7-8-19-11-13-22(33-4)14-12-19/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,27,29,30)/b28-18+
InChIKeyDNQLTKTZSXNGDB-MTDXEUNCSA-N
XLogP4.33
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
CID 143652183
acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
CID 143652148
3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one
CID 58990372
1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
CID 67962826
4-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-methylbenzamide
CID 143652230
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrimidin-4-amine
CID 11625845
2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile
CID 53321838
N-ethyl-3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 69074310
(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 11625660
N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 73033762
[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
CID 67962810
3-[2-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide (CID 143218984) is N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide is COc1ccc(CCCNc2cc(-c3cccc(C(=O)/N=C(\C)N(C)C)c3)nc(OC)n2)cc1.
What is the InChIKey of N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide?
The InChIKey is DNQLTKTZSXNGDB-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18(31(2)3)28-25(32)21-10-6-9-20(16-21)23-17-24(30-26(29-23)34-5)27-15-7-8-19-11-13-22(33-4)14-12-19/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,27,29,30)/b28-18+.
What are the key properties of N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide?
N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide has a molecular weight of 461.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)ethylidene]-3-[2-methoxy-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 143218984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).