2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile

C14H13BrN4 — CID 114002700

IUPAC2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCCc1nc(Br)cc(Nc2cccc(C)c2C#N)n1
InChIInChI=1S/C14H13BrN4/c1-3-13-18-12(15)7-14(19-13)17-11-6-4-5-9(2)10(11)8-16/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyXZRGDDUEDPFVBP-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.73
Rot. Bonds3

About 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile

2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile (PubChem CID 114002700) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile
PubChem CID114002700
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCCc1nc(Br)cc(Nc2cccc(C)c2C#N)n1
InChIInChI=1S/C14H13BrN4/c1-3-13-18-12(15)7-14(19-13)17-11-6-4-5-9(2)10(11)8-16/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyXZRGDDUEDPFVBP-UHFFFAOYSA-N
XLogP3.73
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-3-methylanilino)-6-methylpyridine-4-carbonitrile
CID 107805463
2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 114002705
6-bromo-N-(4-chloro-2-methylphenyl)-2-ethylpyrimidin-4-amine
CID 114256281
4-N-(2,3-dimethylphenyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80934005
2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107802085
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
2-(2-cyano-3-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 107805421
2-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801851
4-(2-cyano-3-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107805419
2-[(5-amino-6-propoxy-2-pyridinyl)amino]-6-methylbenzonitrile
CID 107802693
2-bromo-6-(2-ethyl-6-methylanilino)benzonitrile
CID 114880413
2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80986630

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile (CID 114002700) is 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile is CCc1nc(Br)cc(Nc2cccc(C)c2C#N)n1.
What is the InChIKey of 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
The InChIKey is XZRGDDUEDPFVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-3-13-18-12(15)7-14(19-13)17-11-6-4-5-9(2)10(11)8-16/h4-7H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 114002700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).