2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile

C16H19N5 — CID 80955643

IUPAC2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(N(C)c2ccccc2C#N)nc(C(C)C)n1
InChIInChI=1S/C16H19N5/c1-11(2)16-19-14(18-3)9-15(20-16)21(4)13-8-6-5-7-12(13)10-17/h5-9,11H,1-4H3,(H,18,19,20)
InChIKeyDMWIEIATPUHQGF-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.28
Rot. Bonds4

About 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile

2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 80955643) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
PubChem CID80955643
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(N(C)c2ccccc2C#N)nc(C(C)C)n1
InChIInChI=1S/C16H19N5/c1-11(2)16-19-14(18-3)9-15(20-16)21(4)13-8-6-5-7-12(13)10-17/h5-9,11H,1-4H3,(H,18,19,20)
InChIKeyDMWIEIATPUHQGF-UHFFFAOYSA-N
XLogP3.28
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-fluorophenyl)-4-N,6-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80958179
4-N-(3,5-dimethylphenyl)-4-N,6-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967150
2-[(6-hydrazinyl-2-pyridinyl)-methylamino]benzonitrile
CID 80926117
4-N-(2-fluorophenyl)-4-N,6-N,2-trimethylpyrimidine-4,6-diamine
CID 80818514
2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]-methylamino]benzonitrile
CID 80852105
4-N,6-N-dimethyl-4-N-pentan-3-yl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967077
2-[(6-amino-2-ethylpyrimidin-4-yl)-methylamino]benzonitrile
CID 80941607
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80962058
6-N-ethyl-4-N-methyl-4-N-phenyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80956228
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852558
2-[methyl-[6-[1-(methylamino)ethyl]-3-pyridinyl]amino]benzonitrile
CID 83128047
4-N-[(4-chlorophenyl)methyl]-4-N,6-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80961121

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile (CID 80955643) is 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile is CNc1cc(N(C)c2ccccc2C#N)nc(C(C)C)n1.
What is the InChIKey of 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DMWIEIATPUHQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-11(2)16-19-14(18-3)9-15(20-16)21(4)13-8-6-5-7-12(13)10-17/h5-9,11H,1-4H3,(H,18,19,20).
What are the key properties of 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80955643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).