N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine

C20H17N5O2 — CID 87417710

IUPACN-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESON=Cc1ccc2c(c1)ncn2-c1cccc(COCc2ccncn2)c1
InChIInChI=1S/C20H17N5O2/c26-24-10-15-4-5-20-19(9-15)23-14-25(20)18-3-1-2-16(8-18)11-27-12-17-6-7-21-13-22-17/h1-10,13-14,26H,11-12H2
InChIKeyZGVPSPOWOVWTJP-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.34
Rot. Bonds6

About N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine

N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (PubChem CID 87417710) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
PubChem CID87417710
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC NameN-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESON=Cc1ccc2c(c1)ncn2-c1cccc(COCc2ccncn2)c1
InChIInChI=1S/C20H17N5O2/c26-24-10-15-4-5-20-19(9-15)23-14-25(20)18-3-1-2-16(8-18)11-27-12-17-6-7-21-13-22-17/h1-10,13-14,26H,11-12H2
InChIKeyZGVPSPOWOVWTJP-UHFFFAOYSA-N
XLogP3.34
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (CID 87417710) is N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is ON=Cc1ccc2c(c1)ncn2-c1cccc(COCc2ccncn2)c1.
What is the InChIKey of N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The InChIKey is ZGVPSPOWOVWTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c26-24-10-15-4-5-20-19(9-15)23-14-25(20)18-3-1-2-16(8-18)11-27-12-17-6-7-21-13-22-17/h1-10,13-14,26H,11-12H2.
What are the key properties of N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine has a molecular weight of 359.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87417710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).