4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile

C25H24N6O2 — CID 167429597

IUPAC4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-n2cc(C(O)CN(C)C)cn2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H24N6O2/c1-17-28-21(19-7-5-4-6-8-19)12-25(29-17)33-24-11-18(13-26)9-10-22(24)31-15-20(14-27-31)23(32)16-30(2)3/h4-12,14-15,23,32H,16H2,1-3H3
InChIKeyXXBMFUXAFOZTFL-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.90
Rot. Bonds7

About 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile

4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 167429597) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
PubChem CID167429597
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-n2cc(C(O)CN(C)C)cn2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H24N6O2/c1-17-28-21(19-7-5-4-6-8-19)12-25(29-17)33-24-11-18(13-26)9-10-22(24)31-15-20(14-27-31)23(32)16-30(2)3/h4-12,14-15,23,32H,16H2,1-3H3
InChIKeyXXBMFUXAFOZTFL-UHFFFAOYSA-N
XLogP3.90
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167428831
4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429297
4-[4-[(1S)-2-amino-1-hydroxyethyl]-1,3-thiazol-2-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429422
2-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzoic acid
CID 16643374
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
1-(2,6-diphenyl-4-pyridinyl)-2-(dipropylamino)ethanol
CID 90669357
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
CID 167429357
3-methyl-4-(4-methylpyrazol-1-yl)benzonitrile
CID 60929175
4-[4-(2-aminoethyl)phenyl]-3-[2-methyl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxybenzonitrile
CID 167429648
[3-ethoxy-4-(2-methyl-6-phenylpyrimidin-4-yl)oxyphenyl]methanamine
CID 16643394
3-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxy-4-(4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)benzonitrile
CID 167429385

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile (CID 167429597) is 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-n2cc(C(O)CN(C)C)cn2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is XXBMFUXAFOZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-17-28-21(19-7-5-4-6-8-19)12-25(29-17)33-24-11-18(13-26)9-10-22(24)31-15-20(14-27-31)23(32)16-30(2)3/h4-12,14-15,23,32H,16H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile?
4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 440.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 167429597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).