N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide

C30H29FN4O4 — CID 143886724

IUPACN-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
SMILESCCCc1nc(C)n(-c2ccc(OC)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/O)NC=O)cc1
InChIInChI=1S/C30H29FN4O4/c1-4-7-27-25(30(37)35(19(2)33-27)22-14-15-28(39-3)26(31)17-22)16-20-10-12-21(13-11-20)23-8-5-6-9-24(23)29(34-38)32-18-36/h5-6,8-15,17-18,38H,4,7,16H2,1-3H3,(H,32,34,36)
InChIKeyQHMCVQNVSNDCAA-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.78
Rot. Bonds9

About N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide

N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide (PubChem CID 143886724) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
PubChem CID143886724
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC NameN-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
SMILESCCCc1nc(C)n(-c2ccc(OC)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/O)NC=O)cc1
InChIInChI=1S/C30H29FN4O4/c1-4-7-27-25(30(37)35(19(2)33-27)22-14-15-28(39-3)26(31)17-22)16-20-10-12-21(13-11-20)23-8-5-6-9-24(23)29(34-38)32-18-36/h5-6,8-15,17-18,38H,4,7,16H2,1-3H3,(H,32,34,36)
InChIKeyQHMCVQNVSNDCAA-UHFFFAOYSA-N
XLogP4.78
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.78
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide with MolForge

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Related Compounds

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-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460605
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
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
2-fluoro-6-[4-[[1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 90698922
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-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide
CID 143677528
2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?
The IUPAC name of 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) is N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide is CCCc1nc(C)n(-c2ccc(OC)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/O)NC=O)cc1.
What is the InChIKey of N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?
The InChIKey is QHMCVQNVSNDCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-4-7-27-25(30(37)35(19(2)33-27)22-14-15-28(39-3)26(31)17-22)16-20-10-12-21(13-11-20)23-8-5-6-9-24(23)29(34-38)32-18-36/h5-6,8-15,17-18,38H,4,7,16H2,1-3H3,(H,32,34,36).
What are the key properties of N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide?
N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide has a molecular weight of 528.58 g/mol, XLogP of 4.78, 9 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-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide is sourced from PubChem (CID 143886724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).