2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide

C30H40N4O4 — CID 163884610

IUPAC2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCc1nc(C(C)C)c(CC(C)(O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1
InChIInChI=1S/C30H40N4O4/c1-6-8-13-26-32-27(20(3)4)25(18-30(5,36)38-7-2)29(35)34(26)19-21-14-16-22(17-15-21)23-11-9-10-12-24(23)28(31)33-37/h9-12,14-17,20,36-37H,6-8,13,18-19H2,1-5H3,(H2,31,33)
InChIKeyPWGSTEBVEWXVOW-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.81
Rot. Bonds12

About 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide

2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 163884610) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
PubChem CID163884610
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCc1nc(C(C)C)c(CC(C)(O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1
InChIInChI=1S/C30H40N4O4/c1-6-8-13-26-32-27(20(3)4)25(18-30(5,36)38-7-2)29(35)34(26)19-21-14-16-22(17-15-21)23-11-9-10-12-24(23)28(31)33-37/h9-12,14-17,20,36-37H,6-8,13,18-19H2,1-5H3,(H2,31,33)
InChIKeyPWGSTEBVEWXVOW-UHFFFAOYSA-N
XLogP4.81
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 86672448
methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 148550129
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 142534150
methyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 153392762
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-[4-[(2-ethoxybenzimidazol-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 141354454
but-2-ynyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 155568743
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
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-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide (CID 163884610) is 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide is CCCCc1nc(C(C)C)c(CC(C)(O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PWGSTEBVEWXVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-6-8-13-26-32-27(20(3)4)25(18-30(5,36)38-7-2)29(35)34(26)19-21-14-16-22(17-15-21)23-11-9-10-12-24(23)28(31)33-37/h9-12,14-17,20,36-37H,6-8,13,18-19H2,1-5H3,(H2,31,33).
What are the key properties of 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 520.67 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 163884610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).