4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid

C14H15N3O2 — CID 113465719

IUPAC4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid
SMILESC/C=C/CCNc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H15N3O2/c1-2-3-4-7-15-13-11-6-5-10(14(18)19)8-12(11)16-9-17-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19)(H,15,16,17)/b3-2+
InChIKeyIRGIYUIPBOUZIQ-NSCUHMNNSA-N
MW257.29 g/mol
LogP2.71
Rot. Bonds5

About 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid

4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid (PubChem CID 113465719) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid
PubChem CID113465719
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid
SMILESC/C=C/CCNc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H15N3O2/c1-2-3-4-7-15-13-11-6-5-10(14(18)19)8-12(11)16-9-17-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19)(H,15,16,17)/b3-2+
InChIKeyIRGIYUIPBOUZIQ-NSCUHMNNSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
4-(2-acetamidoethylamino)quinazoline-7-carboxylic acid
CID 63263209
4-(4-methoxybutylamino)quinazoline-7-carboxylic acid
CID 63263517
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
4-[2-(trifluoromethylsulfanyl)ethylamino]quinazoline-7-carboxylic acid
CID 106429595
4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]quinazoline-7-carboxylic acid
CID 106400993
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinazoline-7-carboxylic acid
CID 115455108
4-[(5-methyl-1,2-oxazol-3-yl)methylamino]quinazoline-7-carboxylic acid
CID 63263557
4-(oxolan-2-ylmethylamino)quinazoline-7-carboxylic acid
CID 16641766
N-[(E)-pent-3-enyl]thieno[2,3-d]pyrimidin-4-amine
CID 115628477
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid?
The IUPAC name of 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid (CID 113465719) is 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid?
The canonical SMILES for 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid is C/C=C/CCNc1ncnc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid?
The InChIKey is IRGIYUIPBOUZIQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-3-4-7-15-13-11-6-5-10(14(18)19)8-12(11)16-9-17-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19)(H,15,16,17)/b3-2+.
What are the key properties of 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid?
4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid is sourced from PubChem (CID 113465719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).