1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone

C20H26N4O — CID 97207036

IUPAC1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCc2ccc(N3CCC[C@H](C)C3)cc2)nc1C
InChIInChI=1S/C20H26N4O/c1-14-5-4-10-24(13-14)18-8-6-17(7-9-18)11-21-20-22-12-19(16(3)25)15(2)23-20/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyKTZACPDDIUDIPP-AWEZNQCLSA-N
MW338.46 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone (PubChem CID 97207036) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone
PubChem CID97207036
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCc2ccc(N3CCC[C@H](C)C3)cc2)nc1C
InChIInChI=1S/C20H26N4O/c1-14-5-4-10-24(13-14)18-8-6-17(7-9-18)11-21-20-22-12-19(16(3)25)15(2)23-20/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyKTZACPDDIUDIPP-AWEZNQCLSA-N
XLogP3.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone (CID 97207036) is 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCc2ccc(N3CCC[C@H](C)C3)cc2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
The InChIKey is KTZACPDDIUDIPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-5-4-10-24(13-14)18-8-6-17(7-9-18)11-21-20-22-12-19(16(3)25)15(2)23-20/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone has a molecular weight of 338.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methylamino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 97207036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).