2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

C16H15N7O2 — CID 70240077

IUPAC2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC3CC2CN3c2cccc3nonc23)nc1
InChIInChI=1S/C16H15N7O2/c17-15(24)9-5-18-16(19-6-9)23-8-10-4-11(23)7-22(10)13-3-1-2-12-14(13)21-25-20-12/h1-3,5-6,10-11H,4,7-8H2,(H2,17,24)
InChIKeyWAIKMRVKRRGWMQ-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.58
Rot. Bonds3

About 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (PubChem CID 70240077) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
PubChem CID70240077
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC3CC2CN3c2cccc3nonc23)nc1
InChIInChI=1S/C16H15N7O2/c17-15(24)9-5-18-16(19-6-9)23-8-10-4-11(23)7-22(10)13-3-1-2-12-14(13)21-25-20-12/h1-3,5-6,10-11H,4,7-8H2,(H2,17,24)
InChIKeyWAIKMRVKRRGWMQ-UHFFFAOYSA-N
XLogP0.58
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (CID 70240077) is 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CC3CC2CN3c2cccc3nonc23)nc1.
What is the InChIKey of 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is WAIKMRVKRRGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c17-15(24)9-5-18-16(19-6-9)23-8-10-4-11(23)7-22(10)13-3-1-2-12-14(13)21-25-20-12/h1-3,5-6,10-11H,4,7-8H2,(H2,17,24).
What are the key properties of 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,1,3-benzoxadiazol-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70240077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).