3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C35H36F2N6O4 — CID 5327546

IUPAC3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1
InChIInChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
InChIKeyGNPYXBMOZFIQNG-XWHIBYANSA-N
MW642.71 g/mol
LogP4.57
Rot. Bonds11

About 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 5327546) has the molecular formula C35H36F2N6O4 and a molecular weight of 642.71 g/mol. Its IUPAC name is 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID5327546
Molecular FormulaC35H36F2N6O4
Molecular Weight642.71 g/mol
Exact Mass642.28
IUPAC Name3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1
InChIInChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1
InChIKeyGNPYXBMOZFIQNG-XWHIBYANSA-N
XLogP4.57
TPSA161.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

Tetrahydropyrimidinone derivative
CID 5327544
Tetrahydropyrimidinone deriv. 62
CID 5327547
Tetrahydropyrimidinone deriv. 63
CID 5327548
Tetrahydropyrimidinone deriv. 83
CID 5327559
Tetrahydropyrimidinone deriv. 43
CID 5327563
3-[[(4R,5R,6R)-3-[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]-N'-hydroxy-benzamidine
CID 5327564
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[3-[(Z)-N-hydroxy-C-propylcarbonimidoyl]phenyl]methyl]-3-[[3-[(E)-N-hydroxy-C-propylcarbonimidoyl]phenyl]methyl]-1,3-diazepan-2-one
CID 44304354
(4R,5R,6R)-Tetrahydro-1,3-bis[(3-cyanophenyl)methyl]-5-hydroxy-4-(2-phenylethyl)-6-(phenylmethyl)-2(1H)-pyrimidinone
CID 466975
(4R,5R,6R)-1,3,4-tribenzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
CID 468422
5-[[(4R,5R,6R)-3,4-dibenzyl-5-hydroxy-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]-2-fluoro-benzonitrile
CID 471232
5-[[(4R,5R,6R)-3,6-dibenzyl-5-hydroxy-2-oxo-4-phenethyl-hexahydropyrimidin-1-yl]methyl]-2-fluoro-benzonitrile
CID 471233
(4R,5R,6R)-Tetrahydro-1,3-bis[(3-cyanophenyl)methyl]-5-hydroxy-4-(2-(4-fluorophenyl)ethyl)-6-(4-fluorophenylmethyl)-2(1H)-pyrimidinone
CID 471298

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 5327546) is 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GNPYXBMOZFIQNG-XWHIBYANSA-N. The full InChI is InChI=1S/C35H36F2N6O4/c36-28-12-7-22(8-13-28)11-16-30-32(44)31(19-23-9-14-29(37)15-10-23)43(21-25-4-2-6-27(18-25)34(39)41-47)35(45)42(30)20-24-3-1-5-26(17-24)33(38)40-46/h1-10,12-15,17-18,30-32,44,46-47H,11,16,19-21H2,(H2,38,40)(H2,39,41)/t30-,31-,32-/m1/s1.
What are the key properties of 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 642.71 g/mol, XLogP of 4.57, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 5327546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).