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

C20H20N6O2 — CID 167429646

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
SMILESCn1nc([C@@H]2CCOC2)cc1Oc1cc(C#N)ccc1-c1ncc(CN)cn1
InChIInChI=1S/C20H20N6O2/c1-26-19(7-17(25-26)15-4-5-27-12-15)28-18-6-13(8-21)2-3-16(18)20-23-10-14(9-22)11-24-20/h2-3,6-7,10-11,15H,4-5,9,12,22H2,1H3/t15-/m1/s1
InChIKeyUTZCXDOJSWQPJS-OAHLLOKOSA-N
MW376.42 g/mol
LogP2.50
Rot. Bonds5

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

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile (PubChem CID 167429646) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
PubChem CID167429646
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
SMILESCn1nc([C@@H]2CCOC2)cc1Oc1cc(C#N)ccc1-c1ncc(CN)cn1
InChIInChI=1S/C20H20N6O2/c1-26-19(7-17(25-26)15-4-5-27-12-15)28-18-6-13(8-21)2-3-16(18)20-23-10-14(9-22)11-24-20/h2-3,6-7,10-11,15H,4-5,9,12,22H2,1H3/t15-/m1/s1
InChIKeyUTZCXDOJSWQPJS-OAHLLOKOSA-N
XLogP2.50
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile (CID 167429646) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile is Cn1nc([C@@H]2CCOC2)cc1Oc1cc(C#N)ccc1-c1ncc(CN)cn1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile?
The InChIKey is UTZCXDOJSWQPJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-26-19(7-17(25-26)15-4-5-27-12-15)28-18-6-13(8-21)2-3-16(18)20-23-10-14(9-22)11-24-20/h2-3,6-7,10-11,15H,4-5,9,12,22H2,1H3/t15-/m1/s1.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile has a molecular weight of 376.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167429646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).