N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide

C32H34N4O4 — CID 143886698

IUPACN-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
SMILESCCCCc1nc(C)n(Cc2ccc(O)cc2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C32H34N4O4/c1-4-5-10-30-29(32(39)36(22(2)34-30)20-24-13-17-26(38)18-14-24)19-23-11-15-25(16-12-23)27-8-6-7-9-28(27)31(33-21-37)35-40-3/h6-9,11-18,21,38H,4-5,10,19-20H2,1-3H3,(H,33,35,37)
InChIKeySPFLKJICAGBHDM-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.96
Rot. Bonds11

About N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide

N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide (PubChem CID 143886698) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
PubChem CID143886698
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC NameN-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
SMILESCCCCc1nc(C)n(Cc2ccc(O)cc2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C32H34N4O4/c1-4-5-10-30-29(32(39)36(22(2)34-30)20-24-13-17-26(38)18-14-24)19-23-11-15-25(16-12-23)27-8-6-7-9-28(27)31(33-21-37)35-40-3/h6-9,11-18,21,38H,4-5,10,19-20H2,1-3H3,(H,33,35,37)
InChIKeySPFLKJICAGBHDM-UHFFFAOYSA-N
XLogP4.96
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
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)-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
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161
6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 10696603
methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
CID 10533348
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The IUPAC name of 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) is N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide is CCCCc1nc(C)n(Cc2ccc(O)cc2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1.
What is the InChIKey of N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The InChIKey is SPFLKJICAGBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-4-5-10-30-29(32(39)36(22(2)34-30)20-24-13-17-26(38)18-14-24)19-23-11-15-25(16-12-23)27-8-6-7-9-28(27)31(33-21-37)35-40-3/h6-9,11-18,21,38H,4-5,10,19-20H2,1-3H3,(H,33,35,37).
What are the key properties of N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide has a molecular weight of 538.65 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide is sourced from PubChem (CID 143886698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).