4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H27N5O — CID 136782821

IUPAC4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H27N5O/c1-12-19-15(9-17(24)20-12)13-6-5-7-23(10-13)11-14-8-16(22-21-14)18(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3,(H,21,22)(H,19,20,24)/t13-/m1/s1
InChIKeyJXZHJFSSTYVSCG-CYBMUJFWSA-N
MW329.45 g/mol
LogP2.48
Rot. Bonds3

About 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136782821) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136782821
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H27N5O/c1-12-19-15(9-17(24)20-12)13-6-5-7-23(10-13)11-14-8-16(22-21-14)18(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3,(H,21,22)(H,19,20,24)/t13-/m1/s1
InChIKeyJXZHJFSSTYVSCG-CYBMUJFWSA-N
XLogP2.48
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136782821) is 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@@H]2CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JXZHJFSSTYVSCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N5O/c1-12-19-15(9-17(24)20-12)13-6-5-7-23(10-13)11-14-8-16(22-21-14)18(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3,(H,21,22)(H,19,20,24)/t13-/m1/s1.
What are the key properties of 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 329.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136782821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).