[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone

C21H28N4O2 — CID 70754994

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC(Nc3ncccn3)CC2)c1
InChIInChI=1S/C21H28N4O2/c1-21(2,27)10-7-16-5-3-6-17(15-16)19(26)25-13-8-18(9-14-25)24-20-22-11-4-12-23-20/h3-6,11-12,15,18,27H,7-10,13-14H2,1-2H3,(H,22,23,24)
InChIKeyADJJFYNCQAEEII-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.90
Rot. Bonds6

About [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (PubChem CID 70754994) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
PubChem CID70754994
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC(Nc3ncccn3)CC2)c1
InChIInChI=1S/C21H28N4O2/c1-21(2,27)10-7-16-5-3-6-17(15-16)19(26)25-13-8-18(9-14-25)24-20-22-11-4-12-23-20/h3-6,11-12,15,18,27H,7-10,13-14H2,1-2H3,(H,22,23,24)
InChIKeyADJJFYNCQAEEII-UHFFFAOYSA-N
XLogP2.90
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (CID 70754994) is [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone is CC(C)(O)CCc1cccc(C(=O)N2CCC(Nc3ncccn3)CC2)c1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The InChIKey is ADJJFYNCQAEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,27)10-7-16-5-3-6-17(15-16)19(26)25-13-8-18(9-14-25)24-20-22-11-4-12-23-20/h3-6,11-12,15,18,27H,7-10,13-14H2,1-2H3,(H,22,23,24).
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 70754994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).