(2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine

C21H30N4O2 — CID 93240326

IUPAC(2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine
SMILESCOc1ccc(OC[C@H](C)NCc2cnc(N3CCC[C@H](C)C3)nc2)cc1
InChIInChI=1S/C21H30N4O2/c1-16-5-4-10-25(14-16)21-23-12-18(13-24-21)11-22-17(2)15-27-20-8-6-19(26-3)7-9-20/h6-9,12-13,16-17,22H,4-5,10-11,14-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyARRIVEKUSOJVQK-IRXDYDNUSA-N
MW370.50 g/mol
LogP3.28
Rot. Bonds8

About (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine

(2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 93240326) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID93240326
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine
SMILESCOc1ccc(OC[C@H](C)NCc2cnc(N3CCC[C@H](C)C3)nc2)cc1
InChIInChI=1S/C21H30N4O2/c1-16-5-4-10-25(14-16)21-23-12-18(13-24-21)11-22-17(2)15-27-20-8-6-19(26-3)7-9-20/h6-9,12-13,16-17,22H,4-5,10-11,14-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyARRIVEKUSOJVQK-IRXDYDNUSA-N
XLogP3.28
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine (CID 93240326) is (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine is COc1ccc(OC[C@H](C)NCc2cnc(N3CCC[C@H](C)C3)nc2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is ARRIVEKUSOJVQK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-5-4-10-25(14-16)21-23-12-18(13-24-21)11-22-17(2)15-27-20-8-6-19(26-3)7-9-20/h6-9,12-13,16-17,22H,4-5,10-11,14-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine?
(2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 370.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenoxy)-N-[[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 93240326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).