2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid

C14H19N4O3P — CID 163399396

IUPAC2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid
SMILESOc1ccc2ncnc(N3CCN(CCP(O)O)CC3)c2c1
InChIInChI=1S/C14H19N4O3P/c19-11-1-2-13-12(9-11)14(16-10-15-13)18-5-3-17(4-6-18)7-8-22(20)21/h1-2,9-10,19-21H,3-8H2
InChIKeyKMDFTEVCUMZCTE-UHFFFAOYSA-N
MW322.30 g/mol
LogP0.75
Rot. Bonds4

About 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid

2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid (PubChem CID 163399396) has the molecular formula C14H19N4O3P and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid
PubChem CID163399396
Molecular FormulaC14H19N4O3P
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid
SMILESOc1ccc2ncnc(N3CCN(CCP(O)O)CC3)c2c1
InChIInChI=1S/C14H19N4O3P/c19-11-1-2-13-12(9-11)14(16-10-15-13)18-5-3-17(4-6-18)7-8-22(20)21/h1-2,9-10,19-21H,3-8H2
InChIKeyKMDFTEVCUMZCTE-UHFFFAOYSA-N
XLogP0.75
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid?
The IUPAC name of 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid (CID 163399396) is 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid?
The canonical SMILES for 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid is Oc1ccc2ncnc(N3CCN(CCP(O)O)CC3)c2c1.
What is the InChIKey of 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid?
The InChIKey is KMDFTEVCUMZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N4O3P/c19-11-1-2-13-12(9-11)14(16-10-15-13)18-5-3-17(4-6-18)7-8-22(20)21/h1-2,9-10,19-21H,3-8H2.
What are the key properties of 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid?
2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid has a molecular weight of 322.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid is sourced from PubChem (CID 163399396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).