N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

C17H19N5O — CID 128871439

IUPACN-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)N1CC2CCC1CN2
InChIInChI=1S/C17H19N5O/c23-17(22-11-13-6-7-15(22)10-18-13)21-14-8-19-16(20-9-14)12-4-2-1-3-5-12/h1-5,8-9,13,15,18H,6-7,10-11H2,(H,21,23)
InChIKeyNUGFBYLCKSCRAZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.11
Rot. Bonds2

About N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 128871439) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
PubChem CID128871439
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(Nc1cnc(-c2ccccc2)nc1)N1CC2CCC1CN2
InChIInChI=1S/C17H19N5O/c23-17(22-11-13-6-7-15(22)10-18-13)21-14-8-19-16(20-9-14)12-4-2-1-3-5-12/h1-5,8-9,13,15,18H,6-7,10-11H2,(H,21,23)
InChIKeyNUGFBYLCKSCRAZ-UHFFFAOYSA-N
XLogP2.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
(2S)-2-ethyl-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 97201683
1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127623587
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775
N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
CID 128872121
N-(2-phenylpyrimidin-5-yl)-2-piperidin-4-ylacetamide
CID 119697450
(3S)-1-ethyl-5-oxo-N-(2-phenylpyrimidin-5-yl)pyrrolidine-3-carboxamide
CID 94092655
(3R)-5-oxo-1-phenyl-N-(2-phenylpyrimidin-5-yl)pyrrolidine-3-carboxamide
CID 51937891
1-(oxepan-4-yl)-3-(2-phenylpyrimidin-5-yl)urea
CID 136520743
cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 146121724
2-chloro-N-(2-phenylpyrimidin-5-yl)acetamide
CID 43699755

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (CID 128871439) is N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is O=C(Nc1cnc(-c2ccccc2)nc1)N1CC2CCC1CN2.
What is the InChIKey of N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is NUGFBYLCKSCRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c23-17(22-11-13-6-7-15(22)10-18-13)21-14-8-19-16(20-9-14)12-4-2-1-3-5-12/h1-5,8-9,13,15,18H,6-7,10-11H2,(H,21,23).
What are the key properties of N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 128871439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).