2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C21H21ClF3N3O2 — CID 178136581

IUPAC2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(OCc2ccccc2)cnc(CNCC2=CCCC(Cl)=C2)n1CC(F)(F)F
InChIInChI=1S/C21H21ClF3N3O2/c22-17-8-4-7-16(9-17)10-26-12-19-27-11-18(20(29)28(19)14-21(23,24)25)30-13-15-5-2-1-3-6-15/h1-3,5-7,9,11,26H,4,8,10,12-14H2
InChIKeySDSFKJGGAVTXKA-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.32
Rot. Bonds8

About 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 178136581) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID178136581
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(OCc2ccccc2)cnc(CNCC2=CCCC(Cl)=C2)n1CC(F)(F)F
InChIInChI=1S/C21H21ClF3N3O2/c22-17-8-4-7-16(9-17)10-26-12-19-27-11-18(20(29)28(19)14-21(23,24)25)30-13-15-5-2-1-3-6-15/h1-3,5-7,9,11,26H,4,8,10,12-14H2
InChIKeySDSFKJGGAVTXKA-UHFFFAOYSA-N
XLogP4.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 178136581) is 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is O=c1c(OCc2ccccc2)cnc(CNCC2=CCCC(Cl)=C2)n1CC(F)(F)F.
What is the InChIKey of 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is SDSFKJGGAVTXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c22-17-8-4-7-16(9-17)10-26-12-19-27-11-18(20(29)28(19)14-21(23,24)25)30-13-15-5-2-1-3-6-15/h1-3,5-7,9,11,26H,4,8,10,12-14H2.
What are the key properties of 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 439.87 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorocyclohexa-1,5-dien-1-yl)methylamino]methyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 178136581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).