2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

C25H26F3N5O2 — CID 148545168

IUPAC2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(OC2=CC=C(CNc3ncc(Cc4cnn(C)c4)c(=O)[nH]3)C(C)C2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O2/c1-15-4-6-21(10-22(15)25(26,27)28)35-20-7-5-18(16(2)8-20)12-29-24-30-13-19(23(34)32-24)9-17-11-31-33(3)14-17/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3,(H2,29,30,32,34)
InChIKeyMSYJQYCVGLSEBS-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.76
Rot. Bonds7

About 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 148545168) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID148545168
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(OC2=CC=C(CNc3ncc(Cc4cnn(C)c4)c(=O)[nH]3)C(C)C2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O2/c1-15-4-6-21(10-22(15)25(26,27)28)35-20-7-5-18(16(2)8-20)12-29-24-30-13-19(23(34)32-24)9-17-11-31-33(3)14-17/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3,(H2,29,30,32,34)
InChIKeyMSYJQYCVGLSEBS-UHFFFAOYSA-N
XLogP4.76
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 148545168) is 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is Cc1ccc(OC2=CC=C(CNc3ncc(Cc4cnn(C)c4)c(=O)[nH]3)C(C)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is MSYJQYCVGLSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-15-4-6-21(10-22(15)25(26,27)28)35-20-7-5-18(16(2)8-20)12-29-24-30-13-19(23(34)32-24)9-17-11-31-33(3)14-17/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3,(H2,29,30,32,34).
What are the key properties of 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 485.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 148545168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).