[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone

C26H27N6O7+ — CID 102206422

IUPAC[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[n+]2ccc(N(C)C)cc2)n1
InChIInChI=1S/C26H27N6O7/c1-31(2)16-10-12-32(13-11-16)24(33)23-17(38-25-27-19(34-3)14-20(28-25)35-4)8-7-9-18(23)39-26-29-21(36-5)15-22(30-26)37-6/h7-15H,1-6H3/q+1
InChIKeyYLFYBHJPXMXBNS-UHFFFAOYSA-N
MW535.54 g/mol
LogP2.93
Rot. Bonds10

About [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone

[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone (PubChem CID 102206422) has the molecular formula C26H27N6O7+ and a molecular weight of 535.54 g/mol. Its IUPAC name is [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone.

Molecular Properties

Compound Name[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone
PubChem CID102206422
Molecular FormulaC26H27N6O7+
Molecular Weight535.54 g/mol
Exact Mass535.19
IUPAC Name[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[n+]2ccc(N(C)C)cc2)n1
InChIInChI=1S/C26H27N6O7/c1-31(2)16-10-12-32(13-11-16)24(33)23-17(38-25-27-19(34-3)14-20(28-25)35-4)8-7-9-18(23)39-26-29-21(36-5)15-22(30-26)37-6/h7-15H,1-6H3/q+1
InChIKeyYLFYBHJPXMXBNS-UHFFFAOYSA-N
XLogP2.93
TPSA131.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone?
The IUPAC name of [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone (CID 102206422) is [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone.
What is the SMILES notation for [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone?
The canonical SMILES for [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone is COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[n+]2ccc(N(C)C)cc2)n1.
What is the InChIKey of [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone?
The InChIKey is YLFYBHJPXMXBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N6O7/c1-31(2)16-10-12-32(13-11-16)24(33)23-17(38-25-27-19(34-3)14-20(28-25)35-4)8-7-9-18(23)39-26-29-21(36-5)15-22(30-26)37-6/h7-15H,1-6H3/q+1.
What are the key properties of [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone?
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone has a molecular weight of 535.54 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone is sourced from PubChem (CID 102206422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).