2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile

C14H15BrN6 — CID 82698177

IUPAC2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile
SMILESCCCNc1cc(Nc2ccc(Br)cc2C#N)nc(N)n1
InChIInChI=1S/C14H15BrN6/c1-2-5-18-12-7-13(21-14(17)20-12)19-11-4-3-10(15)6-9(11)8-16/h3-4,6-7H,2,5H2,1H3,(H4,17,18,19,20,21)
InChIKeyJXTQGTMLVFHHNN-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.26
Rot. Bonds5

About 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile

2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile (PubChem CID 82698177) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile
PubChem CID82698177
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC Name2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile
SMILESCCCNc1cc(Nc2ccc(Br)cc2C#N)nc(N)n1
InChIInChI=1S/C14H15BrN6/c1-2-5-18-12-7-13(21-14(17)20-12)19-11-4-3-10(15)6-9(11)8-16/h3-4,6-7H,2,5H2,1H3,(H4,17,18,19,20,21)
InChIKeyJXTQGTMLVFHHNN-UHFFFAOYSA-N
XLogP3.26
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760760
4-N-(5-bromo-2-fluorophenyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80787761
5-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-2-fluorobenzonitrile
CID 80797148
4-N-(2-chloro-4-methylphenyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80755241
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
4-N-(4-bromo-2-chlorophenyl)-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80772259
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713041
4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80776553
4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80773687

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile?
The IUPAC name of 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile (CID 82698177) is 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile is CCCNc1cc(Nc2ccc(Br)cc2C#N)nc(N)n1.
What is the InChIKey of 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile?
The InChIKey is JXTQGTMLVFHHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c1-2-5-18-12-7-13(21-14(17)20-12)19-11-4-3-10(15)6-9(11)8-16/h3-4,6-7H,2,5H2,1H3,(H4,17,18,19,20,21).
What are the key properties of 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile?
2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile has a molecular weight of 347.22 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile is sourced from PubChem (CID 82698177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).