4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C25H28N4O3 — CID 136860247

IUPAC4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCC(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)18-7-9-19(10-8-18)32-16-23(31)29-13-11-17(15-29)21-14-22(30)28-24(27-21)20-6-4-5-12-26-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,27,28,30)/t17-/m0/s1
InChIKeyKAVBYJNIYDSURS-KRWDZBQOSA-N
MW432.52 g/mol
LogP3.52
Rot. Bonds5

About 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136860247) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID136860247
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCC(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)18-7-9-19(10-8-18)32-16-23(31)29-13-11-17(15-29)21-14-22(30)28-24(27-21)20-6-4-5-12-26-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,27,28,30)/t17-/m0/s1
InChIKeyKAVBYJNIYDSURS-KRWDZBQOSA-N
XLogP3.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1-(2-ethylbutanoyl)pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136892094
4-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858546
4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136774977
4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673564
2-pyrazin-2-yl-4-[1-(2-pyridin-3-yloxyacetyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136881384
2-pyridin-2-yl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136765795
4-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 135963222
4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765809
4-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858527
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765779
4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682355
4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673578

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136860247) is 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is CC(C)(C)c1ccc(OCC(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1.
What is the InChIKey of 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is KAVBYJNIYDSURS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)18-7-9-19(10-8-18)32-16-23(31)29-13-11-17(15-29)21-14-22(30)28-24(27-21)20-6-4-5-12-26-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,27,28,30)/t17-/m0/s1.
What are the key properties of 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 432.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136860247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).