[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid

C20H22N6O2 — CID 89464458

IUPAC[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2ccnc(-c3cccc(-n4cccn4)c3)n2)CC1
InChIInChI=1S/C20H22N6O2/c27-20(28)22-14-15-6-11-25(12-7-15)18-5-9-21-19(24-18)16-3-1-4-17(13-16)26-10-2-8-23-26/h1-5,8-10,13,15,22H,6-7,11-12,14H2,(H,27,28)
InChIKeyJIRBTEZPEOBCHJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.81
Rot. Bonds5

About [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid

[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid (PubChem CID 89464458) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
PubChem CID89464458
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2ccnc(-c3cccc(-n4cccn4)c3)n2)CC1
InChIInChI=1S/C20H22N6O2/c27-20(28)22-14-15-6-11-25(12-7-15)18-5-9-21-19(24-18)16-3-1-4-17(13-16)26-10-2-8-23-26/h1-5,8-10,13,15,22H,6-7,11-12,14H2,(H,27,28)
InChIKeyJIRBTEZPEOBCHJ-UHFFFAOYSA-N
XLogP2.81
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid (CID 89464458) is [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(c2ccnc(-c3cccc(-n4cccn4)c3)n2)CC1.
What is the InChIKey of [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is JIRBTEZPEOBCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-20(28)22-14-15-6-11-25(12-7-15)18-5-9-21-19(24-18)16-3-1-4-17(13-16)26-10-2-8-23-26/h1-5,8-10,13,15,22H,6-7,11-12,14H2,(H,27,28).
What are the key properties of [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 378.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 89464458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).