(1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine

C17H24N4O2 — CID 136905494

IUPAC(1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESCOc1ccc([C@H](C)NC[C@@H]2CNc3ccnn3C2)c(OC)c1
InChIInChI=1S/C17H24N4O2/c1-12(15-5-4-14(22-2)8-16(15)23-3)18-9-13-10-19-17-6-7-20-21(17)11-13/h4-8,12-13,18-19H,9-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyALJBSDIEGAYEIP-QWHCGFSZSA-N
MW316.41 g/mol
LogP2.29
Rot. Bonds6

About (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine

(1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (PubChem CID 136905494) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
PubChem CID136905494
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESCOc1ccc([C@H](C)NC[C@@H]2CNc3ccnn3C2)c(OC)c1
InChIInChI=1S/C17H24N4O2/c1-12(15-5-4-14(22-2)8-16(15)23-3)18-9-13-10-19-17-6-7-20-21(17)11-13/h4-8,12-13,18-19H,9-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyALJBSDIEGAYEIP-QWHCGFSZSA-N
XLogP2.29
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(2,4-dimethoxyphenyl)-N-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905493
1-(2,4-dimethoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43674286
4-[1-(2,4-dimethoxyphenyl)ethylamino]butan-2-ol
CID 64910690
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136769186
1-(2,4-dimethoxyphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913154
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 102551497
N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
CID 115896882
N-[1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoroethanamine
CID 113303579
(6S)-6-[[[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136727612
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-methylpentan-1-amine
CID 43674264
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
1-cyclopropyl-2-[1-(2,4-dimethoxyphenyl)ethylamino]ethanol
CID 63294530

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (CID 136905494) is (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is COc1ccc([C@H](C)NC[C@@H]2CNc3ccnn3C2)c(OC)c1.
What is the InChIKey of (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The InChIKey is ALJBSDIEGAYEIP-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(15-5-4-14(22-2)8-16(15)23-3)18-9-13-10-19-17-6-7-20-21(17)11-13/h4-8,12-13,18-19H,9-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
(1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine has a molecular weight of 316.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dimethoxyphenyl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is sourced from PubChem (CID 136905494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).