(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane

C16H18N4 — CID 46891589

IUPAC(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1
InChIInChI=1S/C16H18N4/c1-19-10-14-7-13(19)11-20(14)16-9-17-15(8-18-16)12-5-3-2-4-6-12/h2-6,8-9,13-14H,7,10-11H2,1H3/t13-,14-/m0/s1
InChIKeyRKHDYSPQWSSHAH-KBPBESRZSA-N
MW266.35 g/mol
LogP2.04
Rot. Bonds2

About (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 46891589) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID46891589
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1
InChIInChI=1S/C16H18N4/c1-19-10-14-7-13(19)11-20(14)16-9-17-15(8-18-16)12-5-3-2-4-6-12/h2-6,8-9,13-14H,7,10-11H2,1H3/t13-,14-/m0/s1
InChIKeyRKHDYSPQWSSHAH-KBPBESRZSA-N
XLogP2.04
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 46891589) is (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1.
What is the InChIKey of (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is RKHDYSPQWSSHAH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N4/c1-19-10-14-7-13(19)11-20(14)16-9-17-15(8-18-16)12-5-3-2-4-6-12/h2-6,8-9,13-14H,7,10-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 266.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-(5-phenylpyrazin-2-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 46891589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).