4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol

C21H20N4O — CID 135985898

IUPAC4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol
SMILESCC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIInChI=1S/C21H20N4O/c1-3-4-14-9-10-23-18(11-14)17-12-16(7-8-19(17)26)21(15-5-6-15)24-13(2)20(22)25-21/h7-12,15,26H,5-6H2,1-2H3,(H2,22,25)
InChIKeyFXVJITQJGQEANW-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.22
Rot. Bonds3

About 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol

4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol (PubChem CID 135985898) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol.

Molecular Properties

Compound Name4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol
PubChem CID135985898
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol
SMILESCC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIInChI=1S/C21H20N4O/c1-3-4-14-9-10-23-18(11-14)17-12-16(7-8-19(17)26)21(15-5-6-15)24-13(2)20(22)25-21/h7-12,15,26H,5-6H2,1-2H3,(H2,22,25)
InChIKeyFXVJITQJGQEANW-UHFFFAOYSA-N
XLogP3.22
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol?
The IUPAC name of 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol (CID 135985898) is 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol.
What is the SMILES notation for 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol?
The canonical SMILES for 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol is CC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1.
What is the InChIKey of 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol?
The InChIKey is FXVJITQJGQEANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-3-4-14-9-10-23-18(11-14)17-12-16(7-8-19(17)26)21(15-5-6-15)24-13(2)20(22)25-21/h7-12,15,26H,5-6H2,1-2H3,(H2,22,25).
What are the key properties of 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol?
4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol has a molecular weight of 344.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(4-prop-1-ynyl-2-pyridinyl)phenol is sourced from PubChem (CID 135985898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).