2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one

C22H29N3O2 — CID 135966376

IUPAC2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(-c2ccccc2CN2[C@@H]3CC[C@H]2CC(O)C3)n1
InChIInChI=1S/C22H29N3O2/c1-14(2)9-16-10-21(27)24-22(23-16)20-6-4-3-5-15(20)13-25-17-7-8-18(25)12-19(26)11-17/h3-6,10,14,17-19,26H,7-9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+,19?
InChIKeyBVFUDRFOCDYMJZ-DFNIBXOVSA-N
MW367.49 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one

2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 135966376) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID135966376
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(-c2ccccc2CN2[C@@H]3CC[C@H]2CC(O)C3)n1
InChIInChI=1S/C22H29N3O2/c1-14(2)9-16-10-21(27)24-22(23-16)20-6-4-3-5-15(20)13-25-17-7-8-18(25)12-19(26)11-17/h3-6,10,14,17-19,26H,7-9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+,19?
InChIKeyBVFUDRFOCDYMJZ-DFNIBXOVSA-N
XLogP3.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one (CID 135966376) is 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one is CC(C)Cc1cc(=O)[nH]c(-c2ccccc2CN2[C@@H]3CC[C@H]2CC(O)C3)n1.
What is the InChIKey of 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is BVFUDRFOCDYMJZ-DFNIBXOVSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14(2)9-16-10-21(27)24-22(23-16)20-6-4-3-5-15(20)13-25-17-7-8-18(25)12-19(26)11-17/h3-6,10,14,17-19,26H,7-9,11-13H2,1-2H3,(H,23,24,27)/t17-,18+,19?.
What are the key properties of 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one?
2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 367.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135966376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).