4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile

C21H24N6O2 — CID 167429112

IUPAC4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
SMILESCCCCc1cc(Oc2cc(C#N)ccc2-c2ncc(C(O)CN)cn2)n(C)n1
InChIInChI=1S/C21H24N6O2/c1-3-4-5-16-9-20(27(2)26-16)29-19-8-14(10-22)6-7-17(19)21-24-12-15(13-25-21)18(28)11-23/h6-9,12-13,18,28H,3-5,11,23H2,1-2H3
InChIKeyXHYNDPAIYGNNIU-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.88
Rot. Bonds8

About 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile

4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429112) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429112
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
SMILESCCCCc1cc(Oc2cc(C#N)ccc2-c2ncc(C(O)CN)cn2)n(C)n1
InChIInChI=1S/C21H24N6O2/c1-3-4-5-16-9-20(27(2)26-16)29-19-8-14(10-22)6-7-17(19)21-24-12-15(13-25-21)18(28)11-23/h6-9,12-13,18,28H,3-5,11,23H2,1-2H3
InChIKeyXHYNDPAIYGNNIU-UHFFFAOYSA-N
XLogP2.88
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(2-amino-1-hydroxy-2-methylpropyl)-2-pyridinyl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429723
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
5-[2-[5-(aminomethyl)pyrimidin-2-yl]-5-cyanophenoxy]-N,N,1-trimethylpyrazole-3-carboxamide
CID 167429456
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429693
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile (CID 167429112) is 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile is CCCCc1cc(Oc2cc(C#N)ccc2-c2ncc(C(O)CN)cn2)n(C)n1.
What is the InChIKey of 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is XHYNDPAIYGNNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-3-4-5-16-9-20(27(2)26-16)29-19-8-14(10-22)6-7-17(19)21-24-12-15(13-25-21)18(28)11-23/h6-9,12-13,18,28H,3-5,11,23H2,1-2H3.
What are the key properties of 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile?
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 392.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).