4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile

C21H20N6O — CID 167429538

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile
SMILESCc1cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(NC2CC2)n1
InChIInChI=1S/C21H20N6O/c1-13-6-17(8-20(26-13)27-16-3-4-16)28-19-7-14(9-22)2-5-18(19)21-24-11-15(10-23)12-25-21/h2,5-8,11-12,16H,3-4,10,23H2,1H3,(H,26,27)
InChIKeyOMPJJCVCEDAWKG-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.54
Rot. Bonds6

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile (PubChem CID 167429538) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile
PubChem CID167429538
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile
SMILESCc1cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(NC2CC2)n1
InChIInChI=1S/C21H20N6O/c1-13-6-17(8-20(26-13)27-16-3-4-16)28-19-7-14(9-22)2-5-18(19)21-24-11-15(10-23)12-25-21/h2,5-8,11-12,16H,3-4,10,23H2,1H3,(H,26,27)
InChIKeyOMPJJCVCEDAWKG-UHFFFAOYSA-N
XLogP3.54
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 156891336
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429576
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860
4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[2-methyl-6-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429347
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile
CID 167429052
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile
CID 167429922
2-[(4-aminocyclohexyl)amino]-6-methylpyridine-4-carbonitrile
CID 114768292

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile (CID 167429538) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile is Cc1cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(NC2CC2)n1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile?
The InChIKey is OMPJJCVCEDAWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-6-17(8-20(26-13)27-16-3-4-16)28-19-7-14(9-22)2-5-18(19)21-24-11-15(10-23)12-25-21/h2,5-8,11-12,16H,3-4,10,23H2,1H3,(H,26,27).
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 167429538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).