6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one

C25H37N5O3 — CID 139415035

IUPAC6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(N(C)CCN(C)C)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C25H37N5O3/c1-20(21-8-6-5-7-9-21)16-23(31)29-12-10-25(33,11-13-29)18-30-19-26-22(17-24(30)32)28(4)15-14-27(2)3/h5-9,17,19-20,33H,10-16,18H2,1-4H3
InChIKeyJKYURQGUWCHEMD-UHFFFAOYSA-N
MW455.60 g/mol
LogP1.79
Rot. Bonds9

About 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 139415035) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID139415035
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(N(C)CCN(C)C)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C25H37N5O3/c1-20(21-8-6-5-7-9-21)16-23(31)29-12-10-25(33,11-13-29)18-30-19-26-22(17-24(30)32)28(4)15-14-27(2)3/h5-9,17,19-20,33H,10-16,18H2,1-4H3
InChIKeyJKYURQGUWCHEMD-UHFFFAOYSA-N
XLogP1.79
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 139415035) is 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc(N(C)CCN(C)C)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is JKYURQGUWCHEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-20(21-8-6-5-7-9-21)16-23(31)29-12-10-25(33,11-13-29)18-30-19-26-22(17-24(30)32)28(4)15-14-27(2)3/h5-9,17,19-20,33H,10-16,18H2,1-4H3.
What are the key properties of 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 455.60 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139415035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).