5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine

C18H24N4O — CID 95131164

IUPAC5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine
SMILESCc1ccccc1OC[C@H]1CCCN(Cc2cnc(N)nc2)C1
InChIInChI=1S/C18H24N4O/c1-14-5-2-3-7-17(14)23-13-15-6-4-8-22(11-15)12-16-9-20-18(19)21-10-16/h2-3,5,7,9-10,15H,4,6,8,11-13H2,1H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyBTRUGRTWZBKQQI-HNNXBMFYSA-N
MW312.42 g/mol
LogP2.66
Rot. Bonds5

About 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine

5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 95131164) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine
PubChem CID95131164
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine
SMILESCc1ccccc1OC[C@H]1CCCN(Cc2cnc(N)nc2)C1
InChIInChI=1S/C18H24N4O/c1-14-5-2-3-7-17(14)23-13-15-6-4-8-22(11-15)12-16-9-20-18(19)21-10-16/h2-3,5,7,9-10,15H,4,6,8,11-13H2,1H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyBTRUGRTWZBKQQI-HNNXBMFYSA-N
XLogP2.66
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine (CID 95131164) is 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine is Cc1ccccc1OC[C@H]1CCCN(Cc2cnc(N)nc2)C1.
What is the InChIKey of 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is BTRUGRTWZBKQQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-14-5-2-3-7-17(14)23-13-15-6-4-8-22(11-15)12-16-9-20-18(19)21-10-16/h2-3,5,7,9-10,15H,4,6,8,11-13H2,1H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 312.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 95131164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).