2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide

C32H36N4O2 — CID 143677449

IUPAC2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide
SMILESCCCc1nc(CC)c(Oc2cccc(CC)c2)c(=O)n1Cc1ccc(-c2ccccc2/C(N)=N/C)cc1
InChIInChI=1S/C32H36N4O2/c1-5-11-29-35-28(7-3)30(38-25-13-10-12-22(6-2)20-25)32(37)36(29)21-23-16-18-24(19-17-23)26-14-8-9-15-27(26)31(33)34-4/h8-10,12-20H,5-7,11,21H2,1-4H3,(H2,33,34)
InChIKeySHNREIMJMVRTHM-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.16
Rot. Bonds10

About 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide

2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide (PubChem CID 143677449) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide
PubChem CID143677449
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide
SMILESCCCc1nc(CC)c(Oc2cccc(CC)c2)c(=O)n1Cc1ccc(-c2ccccc2/C(N)=N/C)cc1
InChIInChI=1S/C32H36N4O2/c1-5-11-29-35-28(7-3)30(38-25-13-10-12-22(6-2)20-25)32(37)36(29)21-23-16-18-24(19-17-23)26-14-8-9-15-27(26)31(33)34-4/h8-10,12-20H,5-7,11,21H2,1-4H3,(H2,33,34)
InChIKeySHNREIMJMVRTHM-UHFFFAOYSA-N
XLogP6.16
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate
CID 143677502
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2-[4-[[6-[2-(3-methoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380416
2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 163884610
3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
CID 143266387
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
CID 10555207
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460071
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide (CID 143677449) is 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide is CCCc1nc(CC)c(Oc2cccc(CC)c2)c(=O)n1Cc1ccc(-c2ccccc2/C(N)=N/C)cc1.
What is the InChIKey of 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide?
The InChIKey is SHNREIMJMVRTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-5-11-29-35-28(7-3)30(38-25-13-10-12-22(6-2)20-25)32(37)36(29)21-23-16-18-24(19-17-23)26-14-8-9-15-27(26)31(33)34-4/h8-10,12-20H,5-7,11,21H2,1-4H3,(H2,33,34).
What are the key properties of 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide?
2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide has a molecular weight of 508.67 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethyl-5-(3-ethylphenoxy)-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 143677449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).