(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C19H23N5O2 — CID 135093194

IUPAC(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cnc(Nc3ccccc3)nc1)C2
InChIInChI=1S/C19H23N5O2/c1-23-9-14-10-24(17(11-23)13-26-12-14)18(25)15-7-20-19(21-8-15)22-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,20,21,22)/t14-,17-/m0/s1
InChIKeyBHSDEHSXJDMQJD-YOEHRIQHSA-N
MW353.43 g/mol
LogP1.62
Rot. Bonds3

About (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 135093194) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID135093194
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cnc(Nc3ccccc3)nc1)C2
InChIInChI=1S/C19H23N5O2/c1-23-9-14-10-24(17(11-23)13-26-12-14)18(25)15-7-20-19(21-8-15)22-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,20,21,22)/t14-,17-/m0/s1
InChIKeyBHSDEHSXJDMQJD-YOEHRIQHSA-N
XLogP1.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 155918282
(2-anilinopyrimidin-5-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 97156878
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 155492549
(1S,5S)-N-(4-fluorophenyl)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carboxamide
CID 155916622

Frequently Asked Questions

What is the IUPAC name of (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 135093194) is (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cnc(Nc3ccccc3)nc1)C2.
What is the InChIKey of (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is BHSDEHSXJDMQJD-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-23-9-14-10-24(17(11-23)13-26-12-14)18(25)15-7-20-19(21-8-15)22-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,20,21,22)/t14-,17-/m0/s1.
What are the key properties of (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 353.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 135093194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).