2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile

C19H18N6O2 — CID 71511094

IUPAC2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C19H18N6O2/c20-10-14-9-13(1-2-18(14)27-16-4-7-26-8-5-16)17-3-6-21-19(25-17)24-15-11-22-23-12-15/h1-3,6,9,11-12,16H,4-5,7-8H2,(H,22,23)(H,21,24,25)
InChIKeySBZFMUSXXCQCBH-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.04
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 71511094) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile
PubChem CID71511094
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C19H18N6O2/c20-10-14-9-13(1-2-18(14)27-16-4-7-26-8-5-16)17-3-6-21-19(25-17)24-15-11-22-23-12-15/h1-3,6,9,11-12,16H,4-5,7-8H2,(H,22,23)(H,21,24,25)
InChIKeySBZFMUSXXCQCBH-UHFFFAOYSA-N
XLogP3.04
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile (CID 71511094) is 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is SBZFMUSXXCQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c20-10-14-9-13(1-2-18(14)27-16-4-7-26-8-5-16)17-3-6-21-19(25-17)24-15-11-22-23-12-15/h1-3,6,9,11-12,16H,4-5,7-8H2,(H,22,23)(H,21,24,25).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).