1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea

C14H14F3N5O3 — CID 144784267

IUPAC1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea
SMILESCc1ncncc1OCc1c(NC(=O)NN)cccc1OC(F)(F)F
InChIInChI=1S/C14H14F3N5O3/c1-8-12(5-19-7-20-8)24-6-9-10(21-13(23)22-18)3-2-4-11(9)25-14(15,16)17/h2-5,7H,6,18H2,1H3,(H2,21,22,23)
InChIKeyKMNFGKFFCZAYCC-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.26
Rot. Bonds5

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

1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea (PubChem CID 144784267) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea
PubChem CID144784267
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea
SMILESCc1ncncc1OCc1c(NC(=O)NN)cccc1OC(F)(F)F
InChIInChI=1S/C14H14F3N5O3/c1-8-12(5-19-7-20-8)24-6-9-10(21-13(23)22-18)3-2-4-11(9)25-14(15,16)17/h2-5,7H,6,18H2,1H3,(H2,21,22,23)
InChIKeyKMNFGKFFCZAYCC-UHFFFAOYSA-N
XLogP2.26
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methyl-3-(trifluoromethoxy)aniline;formohydrazide
CID 144784338
2-[(2-methyl-3-pyridinyl)oxymethyl]-3-(trifluoromethoxy)benzoyl chloride
CID 144784380
1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea
CID 144773041
1-amino-3-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]urea
CID 144785007
1-amino-3-[3-(difluoromethoxy)-2-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]urea
CID 144784203
1-amino-3-[2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-3-methylphenyl]urea
CID 144784562
1-amino-3-[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-propan-2-ylphenyl]urea
CID 144784541
1-amino-3-[2-[(6-chloro-2-pyridinyl)oxymethyl]-3-methylphenyl]urea
CID 144783811
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 46523131
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
6-methyl-N-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 18149472
N-methyl-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]-3-(trifluoromethoxy)aniline
CID 144784376

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea (CID 144784267) is 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea is Cc1ncncc1OCc1c(NC(=O)NN)cccc1OC(F)(F)F.
What is the InChIKey of 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea?
The InChIKey is KMNFGKFFCZAYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-8-12(5-19-7-20-8)24-6-9-10(21-13(23)22-18)3-2-4-11(9)25-14(15,16)17/h2-5,7H,6,18H2,1H3,(H2,21,22,23).
What are the key properties of 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea?
1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea has a molecular weight of 357.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 144784267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).