(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol

C21H22N4O2 — CID 162630664

IUPAC(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol
SMILESCc1cc(N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-12-19(24-20(23-15)16-6-5-10-22-13-16)25-11-9-21(27,18(26)14-25)17-7-3-2-4-8-17/h2-8,10,12-13,18,26-27H,9,11,14H2,1H3/t18-,21-/m0/s1
InChIKeyNDSGZUJECZETGQ-RXVVDRJESA-N
MW362.43 g/mol
LogP2.31
Rot. Bonds3

About (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol

(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol (PubChem CID 162630664) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol
PubChem CID162630664
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol
SMILESCc1cc(N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-12-19(24-20(23-15)16-6-5-10-22-13-16)25-11-9-21(27,18(26)14-25)17-7-3-2-4-8-17/h2-8,10,12-13,18,26-27H,9,11,14H2,1H3/t18-,21-/m0/s1
InChIKeyNDSGZUJECZETGQ-RXVVDRJESA-N
XLogP2.31
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol (CID 162630664) is (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol is Cc1cc(N2CC[C@](O)(c3ccccc3)[C@@H](O)C2)nc(-c2cccnc2)n1.
What is the InChIKey of (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol?
The InChIKey is NDSGZUJECZETGQ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-12-19(24-20(23-15)16-6-5-10-22-13-16)25-11-9-21(27,18(26)14-25)17-7-3-2-4-8-17/h2-8,10,12-13,18,26-27H,9,11,14H2,1H3/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol?
(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol has a molecular weight of 362.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol is sourced from PubChem (CID 162630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).