2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one

C12H12F3N5O2 — CID 154783469

IUPAC2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(C(F)(F)F)nc(NCc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C12H12F3N5O2/c1-6-3-9(21)19-8(17-6)5-16-11-18-7(12(13,14)15)4-10(20-11)22-2/h3-4H,5H2,1-2H3,(H,16,18,20)(H,17,19,21)
InChIKeyWYPSKCIEBXFWQP-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.51
Rot. Bonds4

About 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 154783469) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID154783469
Molecular FormulaC12H12F3N5O2
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(C(F)(F)F)nc(NCc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C12H12F3N5O2/c1-6-3-9(21)19-8(17-6)5-16-11-18-7(12(13,14)15)4-10(20-11)22-2/h3-4H,5H2,1-2H3,(H,16,18,20)(H,17,19,21)
InChIKeyWYPSKCIEBXFWQP-UHFFFAOYSA-N
XLogP1.51
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one (CID 154783469) is 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one is COc1cc(C(F)(F)F)nc(NCc2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is WYPSKCIEBXFWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c1-6-3-9(21)19-8(17-6)5-16-11-18-7(12(13,14)15)4-10(20-11)22-2/h3-4H,5H2,1-2H3,(H,16,18,20)(H,17,19,21).
What are the key properties of 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one?
2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 315.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154783469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).