4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one

C22H32N4O — CID 135915511

IUPAC4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(-c2cccc(CN3CCC(N(C)C)CC3)c2)n1
InChIInChI=1S/C22H32N4O/c1-4-5-9-19-15-21(27)24-22(23-19)18-8-6-7-17(14-18)16-26-12-10-20(11-13-26)25(2)3/h6-8,14-15,20H,4-5,9-13,16H2,1-3H3,(H,23,24,27)
InChIKeyLIBGMLGFJPHUDS-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.31
Rot. Bonds7

About 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one

4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135915511) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135915511
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(-c2cccc(CN3CCC(N(C)C)CC3)c2)n1
InChIInChI=1S/C22H32N4O/c1-4-5-9-19-15-21(27)24-22(23-19)18-8-6-7-17(14-18)16-26-12-10-20(11-13-26)25(2)3/h6-8,14-15,20H,4-5,9-13,16H2,1-3H3,(H,23,24,27)
InChIKeyLIBGMLGFJPHUDS-UHFFFAOYSA-N
XLogP3.31
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one (CID 135915511) is 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one is CCCCc1cc(=O)[nH]c(-c2cccc(CN3CCC(N(C)C)CC3)c2)n1.
What is the InChIKey of 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is LIBGMLGFJPHUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-4-5-9-19-15-21(27)24-22(23-19)18-8-6-7-17(14-18)16-26-12-10-20(11-13-26)25(2)3/h6-8,14-15,20H,4-5,9-13,16H2,1-3H3,(H,23,24,27).
What are the key properties of 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one?
4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 368.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135915511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).