2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde

C35H42N4O4 — CID 143886473

IUPAC2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde
SMILESC=O.CCCCc1nc(C)n(-c2ccc(OC(C)C)c(C)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/C)NO)cc1
InChIInChI=1S/C34H40N4O3.CH2O/c1-7-8-13-31-30(34(39)38(24(5)36-31)27-18-19-32(23(4)20-27)41-22(2)3)21-25-14-16-26(17-15-25)28-11-9-10-12-29(28)33(35-6)37-40;1-2/h9-12,14-20,22,40H,7-8,13,21H2,1-6H3,(H,35,37);1H2
InChIKeyQJNNGRDFJLPRGZ-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.41
Rot. Bonds10

About 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde

2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde (PubChem CID 143886473) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde
PubChem CID143886473
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Name2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde
SMILESC=O.CCCCc1nc(C)n(-c2ccc(OC(C)C)c(C)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/C)NO)cc1
InChIInChI=1S/C34H40N4O3.CH2O/c1-7-8-13-31-30(34(39)38(24(5)36-31)27-18-19-32(23(4)20-27)41-22(2)3)21-25-14-16-26(17-15-25)28-11-9-10-12-29(28)33(35-6)37-40;1-2/h9-12,14-20,22,40H,7-8,13,21H2,1-6H3,(H,35,37);1H2
InChIKeyQJNNGRDFJLPRGZ-UHFFFAOYSA-N
XLogP6.41
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-butyl-1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460605
N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
CID 143886724
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide
CID 143886424
N-[(Z)-N-methoxy-C-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide
CID 143886443
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde (CID 143886473) is 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde is C=O.CCCCc1nc(C)n(-c2ccc(OC(C)C)c(C)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/C)NO)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde?
The InChIKey is QJNNGRDFJLPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3.CH2O/c1-7-8-13-31-30(34(39)38(24(5)36-31)27-18-19-32(23(4)20-27)41-22(2)3)21-25-14-16-26(17-15-25)28-11-9-10-12-29(28)33(35-6)37-40;1-2/h9-12,14-20,22,40H,7-8,13,21H2,1-6H3,(H,35,37);1H2.
What are the key properties of 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde?
2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde has a molecular weight of 582.75 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde is sourced from PubChem (CID 143886473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).