N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid

C19H17N3O4 — CID 175292977

IUPACN-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)ccc23)c1.O=C(O)CO
InChIInChI=1S/C17H13N3O.C2H4O3/c1-3-12-5-4-6-13(9-12)20-17-15-8-7-14(21-2)10-16(15)18-11-19-17;3-1-2(4)5/h1,4-11H,2H3,(H,18,19,20);3H,1H2,(H,4,5)
InChIKeyFLPAUEHWILQDPQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.43
Rot. Bonds4

About N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid

N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid (PubChem CID 175292977) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
PubChem CID175292977
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)ccc23)c1.O=C(O)CO
InChIInChI=1S/C17H13N3O.C2H4O3/c1-3-12-5-4-6-13(9-12)20-17-15-8-7-14(21-2)10-16(15)18-11-19-17;3-1-2(4)5/h1,4-11H,2H3,(H,18,19,20);3H,1H2,(H,4,5)
InChIKeyFLPAUEHWILQDPQ-UHFFFAOYSA-N
XLogP2.43
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid?
The IUPAC name of N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid (CID 175292977) is N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid.
What is the SMILES notation for N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid?
The canonical SMILES for N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid is C#Cc1cccc(Nc2ncnc3cc(OC)ccc23)c1.O=C(O)CO.
What is the InChIKey of N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid?
The InChIKey is FLPAUEHWILQDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.C2H4O3/c1-3-12-5-4-6-13(9-12)20-17-15-8-7-14(21-2)10-16(15)18-11-19-17;3-1-2(4)5/h1,4-11H,2H3,(H,18,19,20);3H,1H2,(H,4,5).
What are the key properties of N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid?
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid has a molecular weight of 351.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid is sourced from PubChem (CID 175292977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).