3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one

C20H28N4O — CID 58751764

IUPAC3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cnc([C@@H](NC2CCCNC2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C20H28N4O/c1-14(2)17-13-22-19(24(3)20(17)25)18(15-8-5-4-6-9-15)23-16-10-7-11-21-12-16/h4-6,8-9,13-14,16,18,21,23H,7,10-12H2,1-3H3/t16?,18-/m0/s1
InChIKeyRCBFBJSOBULQOE-DAFXYXGESA-N
MW340.47 g/mol
LogP2.33
Rot. Bonds5

About 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one

3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one (PubChem CID 58751764) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one
PubChem CID58751764
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cnc([C@@H](NC2CCCNC2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C20H28N4O/c1-14(2)17-13-22-19(24(3)20(17)25)18(15-8-5-4-6-9-15)23-16-10-7-11-21-12-16/h4-6,8-9,13-14,16,18,21,23H,7,10-12H2,1-3H3/t16?,18-/m0/s1
InChIKeyRCBFBJSOBULQOE-DAFXYXGESA-N
XLogP2.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one (CID 58751764) is 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one is CC(C)c1cnc([C@@H](NC2CCCNC2)c2ccccc2)n(C)c1=O.
What is the InChIKey of 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one?
The InChIKey is RCBFBJSOBULQOE-DAFXYXGESA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(2)17-13-22-19(24(3)20(17)25)18(15-8-5-4-6-9-15)23-16-10-7-11-21-12-16/h4-6,8-9,13-14,16,18,21,23H,7,10-12H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one?
3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one has a molecular weight of 340.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(S)-phenyl-(piperidin-3-ylamino)methyl]-5-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 58751764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).