(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H21N5O2 — CID 133133291

IUPAC(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc(Nc3ccccc3)nc1)C2
InChIInChI=1S/C19H21N5O2/c1-23-16-8-7-13(17(23)25)11-24(12-16)18(26)14-9-20-19(21-10-14)22-15-5-3-2-4-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,20,21,22)/t13-,16+/m1/s1
InChIKeyPHUJVMAIXUBCPP-CJNGLKHVSA-N
MW351.41 g/mol
LogP1.91
Rot. Bonds3

About (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133133291) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133133291
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc(Nc3ccccc3)nc1)C2
InChIInChI=1S/C19H21N5O2/c1-23-16-8-7-13(17(23)25)11-24(12-16)18(26)14-9-20-19(21-10-14)22-15-5-3-2-4-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,20,21,22)/t13-,16+/m1/s1
InChIKeyPHUJVMAIXUBCPP-CJNGLKHVSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9aR)-2-(2-anilinopyrimidine-5-carbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95132496
(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118264
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(2-anilinopyrimidin-5-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95229346
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
(2-anilinopyrimidin-5-yl)-(2-ethylpiperidin-1-yl)methanone
CID 109264131
(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 155505971
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74240836
(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 90651349

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133133291) is (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc(Nc3ccccc3)nc1)C2.
What is the InChIKey of (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is PHUJVMAIXUBCPP-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23-16-8-7-13(17(23)25)11-24(12-16)18(26)14-9-20-19(21-10-14)22-15-5-3-2-4-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,20,21,22)/t13-,16+/m1/s1.
What are the key properties of (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 351.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133133291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).