N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C18H21N9O2 — CID 72719805

IUPACN-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCCn1ncccc1=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C18H21N9O2/c28-17-2-1-5-23-26(17)9-6-20-18(29)14-3-7-25(8-4-14)15-10-16(22-12-21-15)27-13-19-11-24-27/h1-2,5,10-14H,3-4,6-9H2,(H,20,29)
InChIKeyJEYFUYGMMISONI-UHFFFAOYSA-N
MW395.43 g/mol
LogP-0.35
Rot. Bonds6

About N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 72719805) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID72719805
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC NameN-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCCn1ncccc1=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C18H21N9O2/c28-17-2-1-5-23-26(17)9-6-20-18(29)14-3-7-25(8-4-14)15-10-16(22-12-21-15)27-13-19-11-24-27/h1-2,5,10-14H,3-4,6-9H2,(H,20,29)
InChIKeyJEYFUYGMMISONI-UHFFFAOYSA-N
XLogP-0.35
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 72719805) is N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(NCCn1ncccc1=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is JEYFUYGMMISONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2/c28-17-2-1-5-23-26(17)9-6-20-18(29)14-3-7-25(8-4-14)15-10-16(22-12-21-15)27-13-19-11-24-27/h1-2,5,10-14H,3-4,6-9H2,(H,20,29).
What are the key properties of N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 395.43 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-oxopyridazin-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 72719805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).