[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate

C25H24N8O3 — CID 138515507

IUPAC[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C25H24N8O3/c26-21(17-14-28-25(29-15-17)33-10-12-35-13-11-33)36-24(27)32-22-23(34)30-19-9-5-4-8-18(19)20(31-22)16-6-2-1-3-7-16/h1-9,14-15,22,26H,10-13H2,(H2,27,32)(H,30,34)/b26-21+/t22-/m1/s1
InChIKeyYPVLNNORAWLIPZ-XDMDVORWSA-N
MW484.52 g/mol
LogP1.79
Rot. Bonds4

About [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate (PubChem CID 138515507) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate.

Molecular Properties

Compound Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
PubChem CID138515507
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C25H24N8O3/c26-21(17-14-28-25(29-15-17)33-10-12-35-13-11-33)36-24(27)32-22-23(34)30-19-9-5-4-8-18(19)20(31-22)16-6-2-1-3-7-16/h1-9,14-15,22,26H,10-13H2,(H2,27,32)(H,30,34)/b26-21+/t22-/m1/s1
InChIKeyYPVLNNORAWLIPZ-XDMDVORWSA-N
XLogP1.79
TPSA151.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 153040452
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 142553258
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
CID 145236494
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate
CID 145236326
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
CID 174020957
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate
CID 138515285
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 138514992
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 174021102
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate
CID 138515028
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate
CID 174021157
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-4-carboximidate
CID 138515255
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
CID 142553000

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate?
The IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate (CID 138515507) is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate.
What is the SMILES notation for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate?
The canonical SMILES for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate is [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnc(N2CCOCC2)nc1.
What is the InChIKey of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate?
The InChIKey is YPVLNNORAWLIPZ-XDMDVORWSA-N. The full InChI is InChI=1S/C25H24N8O3/c26-21(17-14-28-25(29-15-17)33-10-12-35-13-11-33)36-24(27)32-22-23(34)30-19-9-5-4-8-18(19)20(31-22)16-6-2-1-3-7-16/h1-9,14-15,22,26H,10-13H2,(H2,27,32)(H,30,34)/b26-21+/t22-/m1/s1.
What are the key properties of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate?
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate has a molecular weight of 484.52 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate is sourced from PubChem (CID 138515507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).