[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C19H24N4 — CID 45360439

IUPAC[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CN)n1
InChIInChI=1S/C19H24N4/c1-13-21-18(14-5-3-2-4-6-14)10-19(22-13)17-12-23-8-7-15(17)9-16(23)11-20/h2-6,10,15-17H,7-9,11-12,20H2,1H3/t15-,16+,17-/m0/s1
InChIKeyLDZVTMFPHUKWBN-BBWFWOEESA-N
MW308.43 g/mol
LogP2.59
Rot. Bonds3

About [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 45360439) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID45360439
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CN)n1
InChIInChI=1S/C19H24N4/c1-13-21-18(14-5-3-2-4-6-14)10-19(22-13)17-12-23-8-7-15(17)9-16(23)11-20/h2-6,10,15-17H,7-9,11-12,20H2,1H3/t15-,16+,17-/m0/s1
InChIKeyLDZVTMFPHUKWBN-BBWFWOEESA-N
XLogP2.59
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370
1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
CID 75111289
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 26742376
N-[[(2R,4S,5S)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162795741
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74505675
N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74505655
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163143365
[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 26742356
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 163180110
N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162799066

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 45360439) is [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CN)n1.
What is the InChIKey of [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is LDZVTMFPHUKWBN-BBWFWOEESA-N. The full InChI is InChI=1S/C19H24N4/c1-13-21-18(14-5-3-2-4-6-14)10-19(22-13)17-12-23-8-7-15(17)9-16(23)11-20/h2-6,10,15-17H,7-9,11-12,20H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 308.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 45360439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).