(3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol

C16H21N3O — CID 124617179

IUPAC(3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol
SMILESCc1cnc(C)c(NC[C@@H](CCO)c2ccccc2)n1
InChIInChI=1S/C16H21N3O/c1-12-10-17-13(2)16(19-12)18-11-15(8-9-20)14-6-4-3-5-7-14/h3-7,10,15,20H,8-9,11H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyZYOYDILJSLODBH-OAHLLOKOSA-N
MW271.36 g/mol
LogP2.67
Rot. Bonds6

About (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol

(3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol (PubChem CID 124617179) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol.

Molecular Properties

Compound Name(3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol
PubChem CID124617179
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol
SMILESCc1cnc(C)c(NC[C@@H](CCO)c2ccccc2)n1
InChIInChI=1S/C16H21N3O/c1-12-10-17-13(2)16(19-12)18-11-15(8-9-20)14-6-4-3-5-7-14/h3-7,10,15,20H,8-9,11H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyZYOYDILJSLODBH-OAHLLOKOSA-N
XLogP2.67
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol?
The IUPAC name of (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol (CID 124617179) is (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol.
What is the SMILES notation for (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol?
The canonical SMILES for (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol is Cc1cnc(C)c(NC[C@@H](CCO)c2ccccc2)n1.
What is the InChIKey of (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol?
The InChIKey is ZYOYDILJSLODBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-10-17-13(2)16(19-12)18-11-15(8-9-20)14-6-4-3-5-7-14/h3-7,10,15,20H,8-9,11H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol?
(3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol has a molecular weight of 271.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3,6-dimethylpyrazin-2-yl)amino]-3-phenylbutan-1-ol is sourced from PubChem (CID 124617179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).