2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid

C18H22N5O2P — CID 142542945

IUPAC2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
SMILESOP(O)CCC1CCN(c2ncnc3cc(-n4ccnc4)ccc23)CC1
InChIInChI=1S/C18H22N5O2P/c24-26(25)10-5-14-3-7-22(8-4-14)18-16-2-1-15(23-9-6-19-13-23)11-17(16)20-12-21-18/h1-2,6,9,11-14,24-25H,3-5,7-8,10H2
InChIKeyUJJMGSZCNRLTJB-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.72
Rot. Bonds5

About 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid

2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid (PubChem CID 142542945) has the molecular formula C18H22N5O2P and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
PubChem CID142542945
Molecular FormulaC18H22N5O2P
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
SMILESOP(O)CCC1CCN(c2ncnc3cc(-n4ccnc4)ccc23)CC1
InChIInChI=1S/C18H22N5O2P/c24-26(25)10-5-14-3-7-22(8-4-14)18-16-2-1-15(23-9-6-19-13-23)11-17(16)20-12-21-18/h1-2,6,9,11-14,24-25H,3-5,7-8,10H2
InChIKeyUJJMGSZCNRLTJB-UHFFFAOYSA-N
XLogP2.72
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(7-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
CID 154673037
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
1-(7-chloroquinazolin-4-yl)piperidin-4-ol
CID 17488821
2-[1-(2-methylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
CID 142542808
4-(4-imidazol-1-ylpiperidin-1-yl)quinazoline
CID 133279857
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinazoline-7-carboxylic acid
CID 114797984
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
4-(3,4-dihydroxypyrrolidin-1-yl)quinazoline-7-carboxylic acid
CID 106669846
4-(4-propan-2-ylpiperidin-1-yl)quinazolin-7-amine
CID 103505104
1-[1-(7-aminoquinazolin-4-yl)piperidin-4-yl]ethanol
CID 106835289
3-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]propanoic acid
CID 167574720
4-(4-hydroxy-3-methylpiperidin-1-yl)quinazoline-7-carboxylic acid
CID 114678889

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid (CID 142542945) is 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid is OP(O)CCC1CCN(c2ncnc3cc(-n4ccnc4)ccc23)CC1.
What is the InChIKey of 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid?
The InChIKey is UJJMGSZCNRLTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N5O2P/c24-26(25)10-5-14-3-7-22(8-4-14)18-16-2-1-15(23-9-6-19-13-23)11-17(16)20-12-21-18/h1-2,6,9,11-14,24-25H,3-5,7-8,10H2.
What are the key properties of 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid?
2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid has a molecular weight of 371.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-imidazol-1-ylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 142542945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).