2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one

C13H18N8O2 — CID 137125629

IUPAC2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@@H](C(=O)N1CCN(c2cc(=O)[nH]c(N)n2)CC1)n1cncn1
InChIInChI=1S/C13H18N8O2/c1-9(21-8-15-7-16-21)12(23)20-4-2-19(3-5-20)10-6-11(22)18-13(14)17-10/h6-9H,2-5H2,1H3,(H3,14,17,18,22)/t9-/m0/s1
InChIKeyYFDVDKKXUROZQV-VIFPVBQESA-N
MW318.34 g/mol
LogP-1.15
Rot. Bonds3

About 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one

2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137125629) has the molecular formula C13H18N8O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID137125629
Molecular FormulaC13H18N8O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@@H](C(=O)N1CCN(c2cc(=O)[nH]c(N)n2)CC1)n1cncn1
InChIInChI=1S/C13H18N8O2/c1-9(21-8-15-7-16-21)12(23)20-4-2-19(3-5-20)10-6-11(22)18-13(14)17-10/h6-9H,2-5H2,1H3,(H3,14,17,18,22)/t9-/m0/s1
InChIKeyYFDVDKKXUROZQV-VIFPVBQESA-N
XLogP-1.15
TPSA126.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 137125629) is 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is C[C@@H](C(=O)N1CCN(c2cc(=O)[nH]c(N)n2)CC1)n1cncn1.
What is the InChIKey of 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is YFDVDKKXUROZQV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N8O2/c1-9(21-8-15-7-16-21)12(23)20-4-2-19(3-5-20)10-6-11(22)18-13(14)17-10/h6-9H,2-5H2,1H3,(H3,14,17,18,22)/t9-/m0/s1.
What are the key properties of 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 318.34 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137125629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).