3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H13N9O — CID 169346802

IUPAC3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(-c2cn3cccnc3n2)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C17H13N9O/c1-27-15-4-3-11(14-10-26-6-2-5-19-17(26)21-14)7-13(15)20-9-12(8-18)16-22-24-25-23-16/h2-7,9-10,20H,1H3,(H,22,23,24,25)
InChIKeyLAXWPLAAXHOLAO-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.89
Rot. Bonds5

About 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346802) has the molecular formula C17H13N9O and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346802
Molecular FormulaC17H13N9O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(-c2cn3cccnc3n2)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C17H13N9O/c1-27-15-4-3-11(14-10-26-6-2-5-19-17(26)21-14)7-13(15)20-9-12(8-18)16-22-24-25-23-16/h2-7,9-10,20H,1H3,(H,22,23,24,25)
InChIKeyLAXWPLAAXHOLAO-UHFFFAOYSA-N
XLogP1.89
TPSA129.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346802) is 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc(-c2cn3cccnc3n2)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is LAXWPLAAXHOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N9O/c1-27-15-4-3-11(14-10-26-6-2-5-19-17(26)21-14)7-13(15)20-9-12(8-18)16-22-24-25-23-16/h2-7,9-10,20H,1H3,(H,22,23,24,25).
What are the key properties of 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 359.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).