1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea

C10H14F3N5O2 — CID 176650265

IUPAC1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea
SMILESCc1ncc(CNC(=O)NCCOC(F)(F)F)c(N)n1
InChIInChI=1S/C10H14F3N5O2/c1-6-16-4-7(8(14)18-6)5-17-9(19)15-2-3-20-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyWHZYSAHXNFFPCO-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.70
Rot. Bonds5

About 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea (PubChem CID 176650265) has the molecular formula C10H14F3N5O2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea
PubChem CID176650265
Molecular FormulaC10H14F3N5O2
Molecular Weight293.25 g/mol
Exact Mass293.11
IUPAC Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea
SMILESCc1ncc(CNC(=O)NCCOC(F)(F)F)c(N)n1
InChIInChI=1S/C10H14F3N5O2/c1-6-16-4-7(8(14)18-6)5-17-9(19)15-2-3-20-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyWHZYSAHXNFFPCO-UHFFFAOYSA-N
XLogP0.70
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea?
The IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea (CID 176650265) is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea.
What is the SMILES notation for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea?
The canonical SMILES for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea is Cc1ncc(CNC(=O)NCCOC(F)(F)F)c(N)n1.
What is the InChIKey of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea?
The InChIKey is WHZYSAHXNFFPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2/c1-6-16-4-7(8(14)18-6)5-17-9(19)15-2-3-20-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,16,18)(H2,15,17,19).
What are the key properties of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea?
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea has a molecular weight of 293.25 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[2-(trifluoromethoxy)ethyl]urea is sourced from PubChem (CID 176650265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).