4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid

C14H13N3O2 — CID 106230991

IUPAC4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
SMILESC#CC(CC)Nc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H13N3O2/c1-3-10(4-2)17-13-11-6-5-9(14(18)19)7-12(11)15-8-16-13/h1,5-8,10H,4H2,2H3,(H,18,19)(H,15,16,17)
InChIKeyDYUWFVVNRKXUCO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.15
Rot. Bonds4

About 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid

4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid (PubChem CID 106230991) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
PubChem CID106230991
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
SMILESC#CC(CC)Nc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C14H13N3O2/c1-3-10(4-2)17-13-11-6-5-9(14(18)19)7-12(11)15-8-16-13/h1,5-8,10H,4H2,2H3,(H,18,19)(H,15,16,17)
InChIKeyDYUWFVVNRKXUCO-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
CID 6984805
4-(2-acetamidoethylamino)quinazoline-7-carboxylic acid
CID 63263209
N-pent-1-yn-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 103578173
4-[[(E)-pent-3-enyl]amino]quinazoline-7-carboxylic acid
CID 113465719
4-(4-methoxybutylamino)quinazoline-7-carboxylic acid
CID 63263517
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137

Frequently Asked Questions

What is the IUPAC name of 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid (CID 106230991) is 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid is C#CC(CC)Nc1ncnc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid?
The InChIKey is DYUWFVVNRKXUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-10(4-2)17-13-11-6-5-9(14(18)19)7-12(11)15-8-16-13/h1,5-8,10H,4H2,2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid?
4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid has a molecular weight of 255.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid is sourced from PubChem (CID 106230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).