4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile

C20H18N8O — CID 167429460

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
SMILESCn1ccnc1-c1cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)n(C)n1
InChIInChI=1S/C20H18N8O/c1-27-6-5-23-20(27)16-8-18(28(2)26-16)29-17-7-13(9-21)3-4-15(17)19-24-11-14(10-22)12-25-19/h3-8,11-12H,10,22H2,1-2H3
InChIKeyVUFYXGVSJFOWSA-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.40
Rot. Bonds5

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile (PubChem CID 167429460) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
PubChem CID167429460
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
SMILESCn1ccnc1-c1cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)n(C)n1
InChIInChI=1S/C20H18N8O/c1-27-6-5-23-20(27)16-8-18(28(2)26-16)29-17-7-13(9-21)3-4-15(17)19-24-11-14(10-22)12-25-19/h3-8,11-12H,10,22H2,1-2H3
InChIKeyVUFYXGVSJFOWSA-UHFFFAOYSA-N
XLogP2.40
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
4-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429690
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429693
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile (CID 167429460) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile is Cn1ccnc1-c1cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)n(C)n1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile?
The InChIKey is VUFYXGVSJFOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c1-27-6-5-23-20(27)16-8-18(28(2)26-16)29-17-7-13(9-21)3-4-15(17)19-24-11-14(10-22)12-25-19/h3-8,11-12H,10,22H2,1-2H3.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile has a molecular weight of 386.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167429460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).