3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

C19H31N5O3 — CID 56755558

IUPAC3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
SMILESCOCCN1CCCC(O)(CN2CCN(c3nc(C)cc(C)n3)CC2)C1=O
InChIInChI=1S/C19H31N5O3/c1-15-13-16(2)21-18(20-15)24-9-7-22(8-10-24)14-19(26)5-4-6-23(17(19)25)11-12-27-3/h13,26H,4-12,14H2,1-3H3
InChIKeyKEAVFCFUXQNROF-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.22
Rot. Bonds6

About 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one (PubChem CID 56755558) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
PubChem CID56755558
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
SMILESCOCCN1CCCC(O)(CN2CCN(c3nc(C)cc(C)n3)CC2)C1=O
InChIInChI=1S/C19H31N5O3/c1-15-13-16(2)21-18(20-15)24-9-7-22(8-10-24)14-19(26)5-4-6-23(17(19)25)11-12-27-3/h13,26H,4-12,14H2,1-3H3
InChIKeyKEAVFCFUXQNROF-UHFFFAOYSA-N
XLogP0.22
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
The IUPAC name of 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one (CID 56755558) is 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one.
What is the SMILES notation for 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
The canonical SMILES for 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one is COCCN1CCCC(O)(CN2CCN(c3nc(C)cc(C)n3)CC2)C1=O.
What is the InChIKey of 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
The InChIKey is KEAVFCFUXQNROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-15-13-16(2)21-18(20-15)24-9-7-22(8-10-24)14-19(26)5-4-6-23(17(19)25)11-12-27-3/h13,26H,4-12,14H2,1-3H3.
What are the key properties of 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one?
3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one has a molecular weight of 377.49 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one is sourced from PubChem (CID 56755558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).