N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide

C29H28N4O3 — CID 143886424

IUPACN-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide
SMILESCCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/O)NC=O)cc1
InChIInChI=1S/C29H28N4O3/c1-3-9-27-26(29(35)33(20(2)31-27)23-10-5-4-6-11-23)18-21-14-16-22(17-15-21)24-12-7-8-13-25(24)28(32-36)30-19-34/h4-8,10-17,19,36H,3,9,18H2,1-2H3,(H,30,32,34)
InChIKeyTZMGQQUDMKTQQF-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.63
Rot. Bonds8

About N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide

N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide (PubChem CID 143886424) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide
PubChem CID143886424
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC NameN-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide
SMILESCCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/O)NC=O)cc1
InChIInChI=1S/C29H28N4O3/c1-3-9-27-26(29(35)33(20(2)31-27)23-10-5-4-6-11-23)18-21-14-16-22(17-15-21)24-12-7-8-13-25(24)28(32-36)30-19-34/h4-8,10-17,19,36H,3,9,18H2,1-2H3,(H,30,32,34)
InChIKeyTZMGQQUDMKTQQF-UHFFFAOYSA-N
XLogP4.63
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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
N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
CID 143886716
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
N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
CID 143886698
ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide
CID 143677155
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid
CID 143677188
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460478
CID 173484646
CID 173484646
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
2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide?
The IUPAC name of N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide (CID 143886424) is N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide is CCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/O)NC=O)cc1.
What is the InChIKey of N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide?
The InChIKey is TZMGQQUDMKTQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-9-27-26(29(35)33(20(2)31-27)23-10-5-4-6-11-23)18-21-14-16-22(17-15-21)24-12-7-8-13-25(24)28(32-36)30-19-34/h4-8,10-17,19,36H,3,9,18H2,1-2H3,(H,30,32,34).
What are the key properties of N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide?
N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide has a molecular weight of 480.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide is sourced from PubChem (CID 143886424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).