[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide

C13H12BrN5O — CID 115266011

IUPAC[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
SMILESCOc1ccc(Nc2cc(N(C)C#N)ncn2)cc1Br
InChIInChI=1S/C13H12BrN5O/c1-19(7-15)13-6-12(16-8-17-13)18-9-3-4-11(20-2)10(14)5-9/h3-6,8H,1-2H3,(H,16,17,18)
InChIKeyCYLFYESDKBLCRT-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.91
Rot. Bonds4

About [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide

[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide (PubChem CID 115266011) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide.

Molecular Properties

Compound Name[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
PubChem CID115266011
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
SMILESCOc1ccc(Nc2cc(N(C)C#N)ncn2)cc1Br
InChIInChI=1S/C13H12BrN5O/c1-19(7-15)13-6-12(16-8-17-13)18-9-3-4-11(20-2)10(14)5-9/h3-6,8H,1-2H3,(H,16,17,18)
InChIKeyCYLFYESDKBLCRT-UHFFFAOYSA-N
XLogP2.91
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide?
The IUPAC name of [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide (CID 115266011) is [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide.
What is the SMILES notation for [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide?
The canonical SMILES for [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide is COc1ccc(Nc2cc(N(C)C#N)ncn2)cc1Br.
What is the InChIKey of [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide?
The InChIKey is CYLFYESDKBLCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-19(7-15)13-6-12(16-8-17-13)18-9-3-4-11(20-2)10(14)5-9/h3-6,8H,1-2H3,(H,16,17,18).
What are the key properties of [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide?
[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide has a molecular weight of 334.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide is sourced from PubChem (CID 115266011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).