1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one

C22H21F3N4O2 — CID 121448461

IUPAC1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one
SMILESCn1c(N2CCN(c3ccccc3)CC2)cc(OCc2cc(F)c(F)c(F)c2)nc1=O
InChIInChI=1S/C22H21F3N4O2/c1-27-20(29-9-7-28(8-10-29)16-5-3-2-4-6-16)13-19(26-22(27)30)31-14-15-11-17(23)21(25)18(24)12-15/h2-6,11-13H,7-10,14H2,1H3
InChIKeyQBAOUOBNYANLMD-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.10
Rot. Bonds5

About 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one

1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one (PubChem CID 121448461) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one.

Molecular Properties

Compound Name1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one
PubChem CID121448461
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one
SMILESCn1c(N2CCN(c3ccccc3)CC2)cc(OCc2cc(F)c(F)c(F)c2)nc1=O
InChIInChI=1S/C22H21F3N4O2/c1-27-20(29-9-7-28(8-10-29)16-5-3-2-4-6-16)13-19(26-22(27)30)31-14-15-11-17(23)21(25)18(24)12-15/h2-6,11-13H,7-10,14H2,1H3
InChIKeyQBAOUOBNYANLMD-UHFFFAOYSA-N
XLogP3.10
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one?
The IUPAC name of 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one (CID 121448461) is 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one.
What is the SMILES notation for 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one?
The canonical SMILES for 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one is Cn1c(N2CCN(c3ccccc3)CC2)cc(OCc2cc(F)c(F)c(F)c2)nc1=O.
What is the InChIKey of 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one?
The InChIKey is QBAOUOBNYANLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-27-20(29-9-7-28(8-10-29)16-5-3-2-4-6-16)13-19(26-22(27)30)31-14-15-11-17(23)21(25)18(24)12-15/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one?
1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one has a molecular weight of 430.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one is sourced from PubChem (CID 121448461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).