2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile

C17H15N5O2 — CID 135409031

IUPAC2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
SMILESCc1cc(=O)[nH]c(NNC(C#N)c2c(O)ccc3ccccc23)n1
InChIInChI=1S/C17H15N5O2/c1-10-8-15(24)20-17(19-10)22-21-13(9-18)16-12-5-3-2-4-11(12)6-7-14(16)23/h2-8,13,21,23H,1H3,(H2,19,20,22,24)
InChIKeyBITKFFANZCHSPD-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.12
Rot. Bonds4

About 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile

2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile (PubChem CID 135409031) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
PubChem CID135409031
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
SMILESCc1cc(=O)[nH]c(NNC(C#N)c2c(O)ccc3ccccc23)n1
InChIInChI=1S/C17H15N5O2/c1-10-8-15(24)20-17(19-10)22-21-13(9-18)16-12-5-3-2-4-11(12)6-7-14(16)23/h2-8,13,21,23H,1H3,(H2,19,20,22,24)
InChIKeyBITKFFANZCHSPD-UHFFFAOYSA-N
XLogP2.12
TPSA113.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
The IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile (CID 135409031) is 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile.
What is the SMILES notation for 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
The canonical SMILES for 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile is Cc1cc(=O)[nH]c(NNC(C#N)c2c(O)ccc3ccccc23)n1.
What is the InChIKey of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
The InChIKey is BITKFFANZCHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-10-8-15(24)20-17(19-10)22-21-13(9-18)16-12-5-3-2-4-11(12)6-7-14(16)23/h2-8,13,21,23H,1H3,(H2,19,20,22,24).
What are the key properties of 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxynaphthalen-1-yl)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile is sourced from PubChem (CID 135409031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).