3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C21H34N4O3 — CID 126941450

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1
InChIInChI=1S/C21H34N4O3/c1-16-17(2)22-15-25(20(16)27)12-19-6-10-23(11-7-19)13-21(28)8-4-5-9-24(14-21)18(3)26/h15,19,28H,4-14H2,1-3H3
InChIKeyBVUAFBSMBSTTRI-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.34
Rot. Bonds4

About 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941450) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941450
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1
InChIInChI=1S/C21H34N4O3/c1-16-17(2)22-15-25(20(16)27)12-19-6-10-23(11-7-19)13-21(28)8-4-5-9-24(14-21)18(3)26/h15,19,28H,4-14H2,1-3H3
InChIKeyBVUAFBSMBSTTRI-UHFFFAOYSA-N
XLogP1.34
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one with MolForge

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Related Compounds

3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943737
3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944149
3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 126940972
3-({1-[(1-Acetyl-3-hydroxypiperidin-3-yl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
CID 126941452
3-({1-[(1-Hydroxycyclopentyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
CID 126941457
3-({1-[(1-Hydroxycyclohexyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
CID 126941504
3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-6-cyclopropyl-3,4-dihydropyrimidin-4-one
CID 126941918
3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942397
3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-6-tert-butyl-3,4-dihydropyrimidin-4-one
CID 126944637
3-({1-[(1-Acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126945044

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941450) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C)c(C)c3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is BVUAFBSMBSTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16-17(2)22-15-25(20(16)27)12-19-6-10-23(11-7-19)13-21(28)8-4-5-9-24(14-21)18(3)26/h15,19,28H,4-14H2,1-3H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 390.53 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).