(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol

C16H21N3O2 — CID 125137805

IUPAC(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CNc2nc(C)cnc2C)c1
InChIInChI=1S/C16H21N3O2/c1-11-5-4-6-15(7-11)21-10-14(20)9-18-16-13(3)17-8-12(2)19-16/h4-8,14,20H,9-10H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyKNBFXWFNWWAKSQ-AWEZNQCLSA-N
MW287.36 g/mol
LogP2.25
Rot. Bonds6

About (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol

(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 125137805) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
PubChem CID125137805
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CNc2nc(C)cnc2C)c1
InChIInChI=1S/C16H21N3O2/c1-11-5-4-6-15(7-11)21-10-14(20)9-18-16-13(3)17-8-12(2)19-16/h4-8,14,20H,9-10H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyKNBFXWFNWWAKSQ-AWEZNQCLSA-N
XLogP2.25
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenoxy)-3-[(3-methylquinolin-2-yl)amino]propan-2-ol
CID 167779132
1-(3-methylphenoxy)-3-(quinolin-2-ylamino)propan-2-ol
CID 133300798
1-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
1-(3-methylphenoxy)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 133309828
1-(2-chloro-4-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60900392
1-(3-methylphenoxy)-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644730
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
1-[(3,6-dimethylpyrazin-2-yl)amino]-4,4-dimethylpentan-2-ol
CID 104695495
(2R)-1-(3-methylphenoxy)-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]propan-2-ol
CID 97238525
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60897286
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-methylpyridine-3-carboxamide
CID 94677836

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol (CID 125137805) is (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OC[C@@H](O)CNc2nc(C)cnc2C)c1.
What is the InChIKey of (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is KNBFXWFNWWAKSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-5-4-6-15(7-11)21-10-14(20)9-18-16-13(3)17-8-12(2)19-16/h4-8,14,20H,9-10H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol?
(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 287.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 125137805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).