(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid

C13H11N5O4 — CID 135883926

IUPAC(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid
SMILESNC(=Nc1nc2ccccc2c(=O)[nH]1)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H11N5O4/c14-12(16-9(19)5-6-10(20)21)18-13-15-8-4-2-1-3-7(8)11(22)17-13/h1-6H,(H,20,21)(H4,14,15,16,17,18,19,22)/b6-5-
InChIKeyAZYNTAJMXQOSNL-WAYWQWQTSA-N
MW301.26 g/mol
LogP-0.37
Rot. Bonds3

About (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid

(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid (PubChem CID 135883926) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid
PubChem CID135883926
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid
SMILESNC(=Nc1nc2ccccc2c(=O)[nH]1)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H11N5O4/c14-12(16-9(19)5-6-10(20)21)18-13-15-8-4-2-1-3-7(8)11(22)17-13/h1-6H,(H,20,21)(H4,14,15,16,17,18,19,22)/b6-5-
InChIKeyAZYNTAJMXQOSNL-WAYWQWQTSA-N
XLogP-0.37
TPSA150.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(4-oxo-3H-quinazolin-2-yl)-1-phenylguanidine
CID 135994268
2-amino-3H-quinazolin-4-one;methanedithioic acid
CID 175778802
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
CID 136732083
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 135543529
4-(dimethylamino)-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 170701640
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135506328
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135451367
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid (CID 135883926) is (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid is NC(=Nc1nc2ccccc2c(=O)[nH]1)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid?
The InChIKey is AZYNTAJMXQOSNL-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H11N5O4/c14-12(16-9(19)5-6-10(20)21)18-13-15-8-4-2-1-3-7(8)11(22)17-13/h1-6H,(H,20,21)(H4,14,15,16,17,18,19,22)/b6-5-.
What are the key properties of (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid?
(Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid has a molecular weight of 301.26 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[[N'-(4-oxo-3H-quinazolin-2-yl)carbamimidoyl]amino]but-2-enoic acid is sourced from PubChem (CID 135883926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).