4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile

C15H16N4O — CID 115974523

IUPAC4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile
SMILESCCCOc1ccnc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H16N4O/c1-2-9-20-14-7-8-17-15(19-14)18-11-13-5-3-12(10-16)4-6-13/h3-8H,2,9,11H2,1H3,(H,17,18,19)
InChIKeySBRQFWQBDBPBOB-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.75
Rot. Bonds6

About 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile

4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile (PubChem CID 115974523) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile
PubChem CID115974523
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile
SMILESCCCOc1ccnc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H16N4O/c1-2-9-20-14-7-8-17-15(19-14)18-11-13-5-3-12(10-16)4-6-13/h3-8H,2,9,11H2,1H3,(H,17,18,19)
InChIKeySBRQFWQBDBPBOB-UHFFFAOYSA-N
XLogP2.75
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
4-ethoxy-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112636470
4-ethoxy-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112636517
N-[(5-ethylthiophen-2-yl)methyl]-4-propoxypyrimidin-2-amine
CID 106013343
N-(3-methylbut-2-enyl)-4-propoxypyrimidin-2-amine
CID 106191641
4-butoxy-N-ethylpyrimidin-2-amine
CID 80865329
N-[(2-aminophenyl)methyl]-4-propoxypyrimidin-2-amine
CID 112638883
4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 115974875
N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine
CID 115975266
3-methyl-1-N-(4-propoxypyrimidin-2-yl)butane-1,2-diamine
CID 112638691
4-methyl-1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclohexan-1-ol
CID 115975138
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile (CID 115974523) is 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile is CCCOc1ccnc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile?
The InChIKey is SBRQFWQBDBPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-9-20-14-7-8-17-15(19-14)18-11-13-5-3-12(10-16)4-6-13/h3-8H,2,9,11H2,1H3,(H,17,18,19).
What are the key properties of 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile?
4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 115974523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).