N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine

C22H22N4O4 — CID 54106227

IUPACN,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine
SMILESCN(C)C=Cc1nc(OCc2ccccc2)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O4/c1-25(2)14-13-19-20(26(27)28)21(29-15-17-9-5-3-6-10-17)24-22(23-19)30-16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3
InChIKeyNDYMCXQFLHOHNI-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.08
Rot. Bonds9

About N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine

N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine (PubChem CID 54106227) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine
PubChem CID54106227
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine
SMILESCN(C)C=Cc1nc(OCc2ccccc2)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O4/c1-25(2)14-13-19-20(26(27)28)21(29-15-17-9-5-3-6-10-17)24-22(23-19)30-16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3
InChIKeyNDYMCXQFLHOHNI-UHFFFAOYSA-N
XLogP4.08
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine?
The IUPAC name of N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine (CID 54106227) is N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine.
What is the SMILES notation for N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine?
The canonical SMILES for N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine is CN(C)C=Cc1nc(OCc2ccccc2)nc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine?
The InChIKey is NDYMCXQFLHOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25(2)14-13-19-20(26(27)28)21(29-15-17-9-5-3-6-10-17)24-22(23-19)30-16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine?
N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine has a molecular weight of 406.44 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-nitro-2,6-bis(phenylmethoxy)pyrimidin-4-yl]ethenamine is sourced from PubChem (CID 54106227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).