1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one

C16H25N7O2 — CID 164636361

IUPAC1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one
SMILESCCCn1ncnc1CN1CCO[C@@H](CNc2nccn(C)c2=O)C1
InChIInChI=1S/C16H25N7O2/c1-3-5-23-14(19-12-20-23)11-22-7-8-25-13(10-22)9-18-15-16(24)21(2)6-4-17-15/h4,6,12-13H,3,5,7-11H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeySKBMWGUFCMUATN-ZDUSSCGKSA-N
MW347.42 g/mol
LogP0.09
Rot. Bonds7

About 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one

1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one (PubChem CID 164636361) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one
PubChem CID164636361
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one
SMILESCCCn1ncnc1CN1CCO[C@@H](CNc2nccn(C)c2=O)C1
InChIInChI=1S/C16H25N7O2/c1-3-5-23-14(19-12-20-23)11-22-7-8-25-13(10-22)9-18-15-16(24)21(2)6-4-17-15/h4,6,12-13H,3,5,7-11H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeySKBMWGUFCMUATN-ZDUSSCGKSA-N
XLogP0.09
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one?
The IUPAC name of 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one (CID 164636361) is 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one?
The canonical SMILES for 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one is CCCn1ncnc1CN1CCO[C@@H](CNc2nccn(C)c2=O)C1.
What is the InChIKey of 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one?
The InChIKey is SKBMWGUFCMUATN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-3-5-23-14(19-12-20-23)11-22-7-8-25-13(10-22)9-18-15-16(24)21(2)6-4-17-15/h4,6,12-13H,3,5,7-11H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one?
1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one has a molecular weight of 347.42 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2S)-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]methylamino]pyrazin-2-one is sourced from PubChem (CID 164636361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).