4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

C21H28N4O2 — CID 136822759

IUPAC4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1cccc([C@H](C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)N(C)C)c1
InChIInChI=1S/C21H28N4O2/c1-14-6-5-7-17(12-14)20(24(3)4)21(27)25-10-8-16(9-11-25)18-13-19(26)23-15(2)22-18/h5-7,12-13,16,20H,8-11H2,1-4H3,(H,22,23,26)/t20-/m1/s1
InChIKeyMXAMBOMXKCUYQV-HXUWFJFHSA-N
MW368.48 g/mol
LogP2.40
Rot. Bonds4

About 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136822759) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136822759
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1cccc([C@H](C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)N(C)C)c1
InChIInChI=1S/C21H28N4O2/c1-14-6-5-7-17(12-14)20(24(3)4)21(27)25-10-8-16(9-11-25)18-13-19(26)23-15(2)22-18/h5-7,12-13,16,20H,8-11H2,1-4H3,(H,22,23,26)/t20-/m1/s1
InChIKeyMXAMBOMXKCUYQV-HXUWFJFHSA-N
XLogP2.40
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 136822759) is 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1cccc([C@H](C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)N(C)C)c1.
What is the InChIKey of 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MXAMBOMXKCUYQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-6-5-7-17(12-14)20(24(3)4)21(27)25-10-8-16(9-11-25)18-13-19(26)23-15(2)22-18/h5-7,12-13,16,20H,8-11H2,1-4H3,(H,22,23,26)/t20-/m1/s1.
What are the key properties of 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 368.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136822759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).