[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide

C12H9BrFN5 — CID 115264641

IUPAC[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide
SMILESN#CNc1cc(NCc2cc(Br)ccc2F)ncn1
InChIInChI=1S/C12H9BrFN5/c13-9-1-2-10(14)8(3-9)5-16-11-4-12(17-6-15)19-7-18-11/h1-4,7H,5H2,(H2,16,17,18,19)
InChIKeyLLORTXMELBOMHS-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.88
Rot. Bonds4

About [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide

[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide (PubChem CID 115264641) has the molecular formula C12H9BrFN5 and a molecular weight of 322.14 g/mol. Its IUPAC name is [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide
PubChem CID115264641
Molecular FormulaC12H9BrFN5
Molecular Weight322.14 g/mol
Exact Mass321.00
IUPAC Name[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide
SMILESN#CNc1cc(NCc2cc(Br)ccc2F)ncn1
InChIInChI=1S/C12H9BrFN5/c13-9-1-2-10(14)8(3-9)5-16-11-4-12(17-6-15)19-7-18-11/h1-4,7H,5H2,(H2,16,17,18,19)
InChIKeyLLORTXMELBOMHS-UHFFFAOYSA-N
XLogP2.88
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[6-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrimidin-4-yl]cyanamide
CID 115264714
5-[(5-bromo-2-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839971
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
N-[(5-bromo-2-fluorophenyl)methyl]-5-tert-butylpyridin-2-amine
CID 107874557
N-[(5-bromo-2-fluorophenyl)methyl]-6-ethoxypyridin-2-amine
CID 63590046
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
5-amino-2-[(5-bromo-2-fluorophenyl)methylamino]pyridine-3-carbonitrile
CID 61299853
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
N-[(5-bromo-2-fluorophenyl)methyl]-6-chloro-5-ethylpyrimidin-4-amine
CID 106194274
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400

Frequently Asked Questions

What is the IUPAC name of [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide (CID 115264641) is [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide is N#CNc1cc(NCc2cc(Br)ccc2F)ncn1.
What is the InChIKey of [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide?
The InChIKey is LLORTXMELBOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5/c13-9-1-2-10(14)8(3-9)5-16-11-4-12(17-6-15)19-7-18-11/h1-4,7H,5H2,(H2,16,17,18,19).
What are the key properties of [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide?
[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide has a molecular weight of 322.14 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).