2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile

C19H23N5O2 — CID 145213820

IUPAC2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile
SMILESC/N=C(\C)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCNO2)cc1
InChIInChI=1S/C19H23N5O2/c1-12(22-3)17-13(2)25-19(21)16(11-20)18(17)14-5-7-15(8-6-14)24-10-4-9-23-26-24/h5-8,18,23H,4,9-10,21H2,1-3H3/b22-12+
InChIKeyGFJNKSQHSLXZIO-WSDLNYQXSA-N
MW353.43 g/mol
LogP2.51
Rot. Bonds3

About 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile

2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile (PubChem CID 145213820) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile
PubChem CID145213820
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile
SMILESC/N=C(\C)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCNO2)cc1
InChIInChI=1S/C19H23N5O2/c1-12(22-3)17-13(2)25-19(21)16(11-20)18(17)14-5-7-15(8-6-14)24-10-4-9-23-26-24/h5-8,18,23H,4,9-10,21H2,1-3H3/b22-12+
InChIKeyGFJNKSQHSLXZIO-WSDLNYQXSA-N
XLogP2.51
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile (CID 145213820) is 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile is C/N=C(\C)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCNO2)cc1.
What is the InChIKey of 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile?
The InChIKey is GFJNKSQHSLXZIO-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12(22-3)17-13(2)25-19(21)16(11-20)18(17)14-5-7-15(8-6-14)24-10-4-9-23-26-24/h5-8,18,23H,4,9-10,21H2,1-3H3/b22-12+.
What are the key properties of 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile?
2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile is sourced from PubChem (CID 145213820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).