2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile

C13H12BrN5 — CID 115264865

IUPAC2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(NCc2cccc(Br)c2)ncn1
InChIInChI=1S/C13H12BrN5/c14-11-3-1-2-10(6-11)8-17-13-7-12(16-5-4-15)18-9-19-13/h1-3,6-7,9H,5,8H2,(H2,16,17,18,19)
InChIKeyRCLAAKGFVFMVLK-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.79
Rot. Bonds5

About 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile

2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264865) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264865
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(NCc2cccc(Br)c2)ncn1
InChIInChI=1S/C13H12BrN5/c14-11-3-1-2-10(6-11)8-17-13-7-12(16-5-4-15)18-9-19-13/h1-3,6-7,9H,5,8H2,(H2,16,17,18,19)
InChIKeyRCLAAKGFVFMVLK-UHFFFAOYSA-N
XLogP2.79
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327634
N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
CID 66329969
N-[(3-bromophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133304157
N-[(3-bromophenyl)methyl]pyrimidin-4-amine
CID 61401223
[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide
CID 115264649
N-[(3-bromophenyl)methyl]-4-methylpyridin-2-amine
CID 53414444
6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143328
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035
N-[(3-bromophenyl)methyl]-1,2-oxazol-3-amine
CID 83312159
6-bromo-N-[(3-bromophenyl)methyl]pyridin-2-amine
CID 63961950
2-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264796

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile (CID 115264865) is 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile is N#CCNc1cc(NCc2cccc(Br)c2)ncn1.
What is the InChIKey of 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is RCLAAKGFVFMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c14-11-3-1-2-10(6-11)8-17-13-7-12(16-5-4-15)18-9-19-13/h1-3,6-7,9H,5,8H2,(H2,16,17,18,19).
What are the key properties of 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile?
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 318.18 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).