2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile

C14H14BrN5 — CID 115266791

IUPAC2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(N(C)c2ccc(Br)cc2)n1
InChIInChI=1S/C14H14BrN5/c1-10-18-13(17-8-7-16)9-14(19-10)20(2)12-5-3-11(15)4-6-12/h3-6,9H,8H2,1-2H3,(H,17,18,19)
InChIKeyARDUHIBTNPDJNK-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.25
Rot. Bonds4

About 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile

2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile (PubChem CID 115266791) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
PubChem CID115266791
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(N(C)c2ccc(Br)cc2)n1
InChIInChI=1S/C14H14BrN5/c1-10-18-13(17-8-7-16)9-14(19-10)20(2)12-5-3-11(15)4-6-12/h3-6,9H,8H2,1-2H3,(H,17,18,19)
InChIKeyARDUHIBTNPDJNK-UHFFFAOYSA-N
XLogP3.25
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266792
[2-methyl-6-(N,3,4-trimethylanilino)pyrimidin-4-yl]cyanamide
CID 115266643
4-N-(4-ethylphenyl)-4-N,6-N,2-trimethylpyrimidine-4,6-diamine
CID 80816371
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
CID 80823397
4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112877216
2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264833
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile
CID 80808574
6-N-[4-(diethylamino)phenyl]-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877193
2-[[6-(cyclohexylmethylamino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266821
N-[(4-bromophenyl)methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 66325047
[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266718

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile (CID 115266791) is 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile is Cc1nc(NCC#N)cc(N(C)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile?
The InChIKey is ARDUHIBTNPDJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-10-18-13(17-8-7-16)9-14(19-10)20(2)12-5-3-11(15)4-6-12/h3-6,9H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile?
2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile has a molecular weight of 332.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115266791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).