1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol

C20H28N4O3 — CID 167744075

IUPAC1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol
SMILESCOc1ccc(CC(CN)CO)cc1-c1cnc(N2CCCC(O)C2)nc1
InChIInChI=1S/C20H28N4O3/c1-27-19-5-4-14(7-15(9-21)13-25)8-18(19)16-10-22-20(23-11-16)24-6-2-3-17(26)12-24/h4-5,8,10-11,15,17,25-26H,2-3,6-7,9,12-13,21H2,1H3
InChIKeyZGGYJUVJJMCIMW-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.22
Rot. Bonds7

About 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol

1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 167744075) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol
PubChem CID167744075
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol
SMILESCOc1ccc(CC(CN)CO)cc1-c1cnc(N2CCCC(O)C2)nc1
InChIInChI=1S/C20H28N4O3/c1-27-19-5-4-14(7-15(9-21)13-25)8-18(19)16-10-22-20(23-11-16)24-6-2-3-17(26)12-24/h4-5,8,10-11,15,17,25-26H,2-3,6-7,9,12-13,21H2,1H3
InChIKeyZGGYJUVJJMCIMW-UHFFFAOYSA-N
XLogP1.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol (CID 167744075) is 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol is COc1ccc(CC(CN)CO)cc1-c1cnc(N2CCCC(O)C2)nc1.
What is the InChIKey of 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is ZGGYJUVJJMCIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-27-19-5-4-14(7-15(9-21)13-25)8-18(19)16-10-22-20(23-11-16)24-6-2-3-17(26)12-24/h4-5,8,10-11,15,17,25-26H,2-3,6-7,9,12-13,21H2,1H3.
What are the key properties of 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol?
1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 372.47 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenyl]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 167744075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).