3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one

C24H34N4O3 — CID 134218868

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one
SMILESCC(C)CNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIInChI=1S/C24H34N4O3/c1-18(2)15-25-21-14-23(30)28(17-26-21)16-24(31)9-11-27(12-10-24)22(29)13-19(3)20-7-5-4-6-8-20/h4-8,14,17-19,25,31H,9-13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyOUSVVQVNCSMIEB-LJQANCHMSA-N
MW426.56 g/mol
LogP2.86
Rot. Bonds8

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one (PubChem CID 134218868) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one
PubChem CID134218868
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one
SMILESCC(C)CNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIInChI=1S/C24H34N4O3/c1-18(2)15-25-21-14-23(30)28(17-26-21)16-24(31)9-11-27(12-10-24)22(29)13-19(3)20-7-5-4-6-8-20/h4-8,14,17-19,25,31H,9-13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyOUSVVQVNCSMIEB-LJQANCHMSA-N
XLogP2.86
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one (CID 134218868) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one is CC(C)CNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one?
The InChIKey is OUSVVQVNCSMIEB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-18(2)15-25-21-14-23(30)28(17-26-21)16-24(31)9-11-27(12-10-24)22(29)13-19(3)20-7-5-4-6-8-20/h4-8,14,17-19,25,31H,9-13,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one has a molecular weight of 426.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methylpropylamino)pyrimidin-4-one is sourced from PubChem (CID 134218868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).