ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate

C23H24N6O4 — CID 135520920

IUPACethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)C(C(N)=NC(N)=Nc1nc(C)c2cc(OC)ccc2n1)=C(O)c1ccccc1
InChIInChI=1S/C23H24N6O4/c1-4-33-21(31)18(19(30)14-8-6-5-7-9-14)20(24)28-22(25)29-23-26-13(2)16-12-15(32-3)10-11-17(16)27-23/h5-12,30H,4H2,1-3H3,(H4,24,25,26,27,28,29)
InChIKeyKKKVBILSPNLHKB-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.78
Rot. Bonds6

About ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate

ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate (PubChem CID 135520920) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate
PubChem CID135520920
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Nameethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)C(C(N)=NC(N)=Nc1nc(C)c2cc(OC)ccc2n1)=C(O)c1ccccc1
InChIInChI=1S/C23H24N6O4/c1-4-33-21(31)18(19(30)14-8-6-5-7-9-14)20(24)28-22(25)29-23-26-13(2)16-12-15(32-3)10-11-17(16)27-23/h5-12,30H,4H2,1-3H3,(H4,24,25,26,27,28,29)
InChIKeyKKKVBILSPNLHKB-UHFFFAOYSA-N
XLogP2.78
TPSA158.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135907578
N-[(E)-N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 135637427
N-[N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135406367
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-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135492108
4-methoxy-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298479
1-cyclohexyl-3-[N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]urea
CID 135452734
1-cyclohexyl-3-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]urea
CID 135546025
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate (CID 135520920) is ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate is CCOC(=O)C(C(N)=NC(N)=Nc1nc(C)c2cc(OC)ccc2n1)=C(O)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate?
The InChIKey is KKKVBILSPNLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-4-33-21(31)18(19(30)14-8-6-5-7-9-14)20(24)28-22(25)29-23-26-13(2)16-12-15(32-3)10-11-17(16)27-23/h5-12,30H,4H2,1-3H3,(H4,24,25,26,27,28,29).
What are the key properties of ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate?
ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate has a molecular weight of 448.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 135520920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).