ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate

C23H24N6O3 — CID 135907578

IUPACethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/C(N)=N/c1nc(C)c2ccc(C)cc2n1)=C(\O)c1ccccc1
InChIInChI=1S/C23H24N6O3/c1-4-32-21(31)18(19(30)15-8-6-5-7-9-15)20(24)28-22(25)29-23-26-14(3)16-11-10-13(2)12-17(16)27-23/h5-12,30H,4H2,1-3H3,(H4,24,25,26,27,28,29)/b19-18-
InChIKeyFVRIIBSAKMJYIC-HNENSFHCSA-N
MW432.48 g/mol
LogP3.08
Rot. Bonds5

About ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135907578) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135907578
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Nameethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/C(N)=N/c1nc(C)c2ccc(C)cc2n1)=C(\O)c1ccccc1
InChIInChI=1S/C23H24N6O3/c1-4-32-21(31)18(19(30)15-8-6-5-7-9-15)20(24)28-22(25)29-23-26-14(3)16-11-10-13(2)12-17(16)27-23/h5-12,30H,4H2,1-3H3,(H4,24,25,26,27,28,29)/b19-18-
InChIKeyFVRIIBSAKMJYIC-HNENSFHCSA-N
XLogP3.08
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135643695
ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate
CID 135520920
N-[(E)-N'-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]-2-phenylacetamide
CID 135447204
N-[(Z)-N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135504316
2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
CID 5173293
N-[N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135406367
2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine
CID 135431138
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135436000
ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
CID 135439073
N-[N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135430047
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135451367
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135506328

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135907578) is ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C(N)=N/C(N)=N/c1nc(C)c2ccc(C)cc2n1)=C(\O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is FVRIIBSAKMJYIC-HNENSFHCSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-4-32-21(31)18(19(30)15-8-6-5-7-9-15)20(24)28-22(25)29-23-26-14(3)16-11-10-13(2)12-17(16)27-23/h5-12,30H,4H2,1-3H3,(H4,24,25,26,27,28,29)/b19-18-.
What are the key properties of ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 432.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135907578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).