2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol

C21H28N4O2 — CID 136831945

IUPAC2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
SMILESCc1cc(N2CCC(NC[C@@H]3CCOC3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H28N4O2/c1-15-12-20(24-21(23-15)18-4-2-3-5-19(18)26)25-9-6-17(7-10-25)22-13-16-8-11-27-14-16/h2-5,12,16-17,22,26H,6-11,13-14H2,1H3/t16-/m0/s1
InChIKeyRUVYJTJSEWPCHQ-INIZCTEOSA-N
MW368.48 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol

2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol (PubChem CID 136831945) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
PubChem CID136831945
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
SMILESCc1cc(N2CCC(NC[C@@H]3CCOC3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H28N4O2/c1-15-12-20(24-21(23-15)18-4-2-3-5-19(18)26)25-9-6-17(7-10-25)22-13-16-8-11-27-14-16/h2-5,12,16-17,22,26H,6-11,13-14H2,1H3/t16-/m0/s1
InChIKeyRUVYJTJSEWPCHQ-INIZCTEOSA-N
XLogP2.75
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol (CID 136831945) is 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol is Cc1cc(N2CCC(NC[C@@H]3CCOC3)CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol?
The InChIKey is RUVYJTJSEWPCHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-12-20(24-21(23-15)18-4-2-3-5-19(18)26)25-9-6-17(7-10-25)22-13-16-8-11-27-14-16/h2-5,12,16-17,22,26H,6-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol?
2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol has a molecular weight of 368.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 136831945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).