N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide

C18H22N6O3 — CID 85346292

IUPACN'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Cc1nc(N=CN(C)C)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O3/c1-22(2)11-10-15-16(24(25)26)17(21-18(20-15)19-13-23(3)4)27-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyLYHZUVHVDRIICA-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.72
Rot. Bonds8

About N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide

N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 85346292) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID85346292
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Cc1nc(N=CN(C)C)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O3/c1-22(2)11-10-15-16(24(25)26)17(21-18(20-15)19-13-23(3)4)27-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyLYHZUVHVDRIICA-UHFFFAOYSA-N
XLogP2.72
TPSA96.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide (CID 85346292) is N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide is CN(C)C=Cc1nc(N=CN(C)C)nc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is LYHZUVHVDRIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-22(2)11-10-15-16(24(25)26)17(21-18(20-15)19-13-23(3)4)27-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3.
What are the key properties of N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide?
N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 370.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(dimethylamino)ethenyl]-5-nitro-6-phenylmethoxypyrimidin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 85346292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).