(NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine

C12H10BrClN4O — CID 155514472

IUPAC(NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine
SMILESO/N=C/c1c(Cl)ncnc1NCc1ccc(Br)cc1
InChIInChI=1S/C12H10BrClN4O/c13-9-3-1-8(2-4-9)5-15-12-10(6-18-19)11(14)16-7-17-12/h1-4,6-7,19H,5H2,(H,15,16,17)/b18-6+
InChIKeyFKJQMWMUSHOLLF-NGYBGAFCSA-N
MW341.60 g/mol
LogP3.31
Rot. Bonds4

About (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine

(NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine (PubChem CID 155514472) has the molecular formula C12H10BrClN4O and a molecular weight of 341.60 g/mol. Its IUPAC name is (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine
PubChem CID155514472
Molecular FormulaC12H10BrClN4O
Molecular Weight341.60 g/mol
Exact Mass339.97
IUPAC Name(NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine
SMILESO/N=C/c1c(Cl)ncnc1NCc1ccc(Br)cc1
InChIInChI=1S/C12H10BrClN4O/c13-9-3-1-8(2-4-9)5-15-12-10(6-18-19)11(14)16-7-17-12/h1-4,6-7,19H,5H2,(H,15,16,17)/b18-6+
InChIKeyFKJQMWMUSHOLLF-NGYBGAFCSA-N
XLogP3.31
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine (CID 155514472) is (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine is O/N=C/c1c(Cl)ncnc1NCc1ccc(Br)cc1.
What is the InChIKey of (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine?
The InChIKey is FKJQMWMUSHOLLF-NGYBGAFCSA-N. The full InChI is InChI=1S/C12H10BrClN4O/c13-9-3-1-8(2-4-9)5-15-12-10(6-18-19)11(14)16-7-17-12/h1-4,6-7,19H,5H2,(H,15,16,17)/b18-6+.
What are the key properties of (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine?
(NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine has a molecular weight of 341.60 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-[(4-bromophenyl)methylamino]-6-chloropyrimidin-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 155514472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).