4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one

C24H31F3N4O2 — CID 154337394

IUPAC4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one
SMILESCc1nc(NCCCOc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1CCC(F)=C(F)F
InChIInChI=1S/C24H31F3N4O2/c1-17-20(9-10-21(25)22(26)27)23(32)30-24(29-17)28-11-6-14-33-19-8-5-7-18(15-19)16-31-12-3-2-4-13-31/h5,7-8,15H,2-4,6,9-14,16H2,1H3,(H2,28,29,30,32)
InChIKeyMLBMEAWBEHTZHE-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.96
Rot. Bonds11

About 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one

4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one (PubChem CID 154337394) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one
PubChem CID154337394
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one
SMILESCc1nc(NCCCOc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1CCC(F)=C(F)F
InChIInChI=1S/C24H31F3N4O2/c1-17-20(9-10-21(25)22(26)27)23(32)30-24(29-17)28-11-6-14-33-19-8-5-7-18(15-19)16-31-12-3-2-4-13-31/h5,7-8,15H,2-4,6,9-14,16H2,1H3,(H2,28,29,30,32)
InChIKeyMLBMEAWBEHTZHE-UHFFFAOYSA-N
XLogP4.96
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ign 2098
CID 135483992
4(1H)-Pyrimidinone, 5,6-dimethyl-2-((4-(3-(1-piperidinylmethyl)phenoxy)-2-butenyl)amino)-, monohydrochloride, (Z)-
CID 135521763
6-Benzyl-2-[(3-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383001
2-(Benzylamino)-6-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383024
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one
CID 135483993
N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]benzamide
CID 15179505
N-[3-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]propyl]benzamide
CID 15179512
N-[3-[[(cyanoamino)-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]methylidene]amino]propyl]benzamide
CID 15179521
N-[4-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]butyl]benzamide
CID 15179523
N-[5-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]pentyl]benzamide
CID 15179525
N-[6-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]hexyl]benzamide
CID 15179526
N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-2-phenylacetamide
CID 15179527

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one (CID 154337394) is 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one is Cc1nc(NCCCOc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1CCC(F)=C(F)F.
What is the InChIKey of 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one?
The InChIKey is MLBMEAWBEHTZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-17-20(9-10-21(25)22(26)27)23(32)30-24(29-17)28-11-6-14-33-19-8-5-7-18(15-19)16-31-12-3-2-4-13-31/h5,7-8,15H,2-4,6,9-14,16H2,1H3,(H2,28,29,30,32).
What are the key properties of 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one?
4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one has a molecular weight of 464.53 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5-(3,4,4-trifluorobut-3-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 154337394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).