1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C13H12F3N5O3 — CID 134284785

IUPAC1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(NO)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C13H12F3N5O3/c1-7-6-10(21-23)19-11(17-7)20-12(22)18-8-2-4-9(5-3-8)24-13(14,15)16/h2-6,23H,1H3,(H3,17,18,19,20,21,22)
InChIKeyAETVOUZATLBNBL-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 134284785) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID134284785
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(NO)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C13H12F3N5O3/c1-7-6-10(21-23)19-11(17-7)20-12(22)18-8-2-4-9(5-3-8)24-13(14,15)16/h2-6,23H,1H3,(H3,17,18,19,20,21,22)
InChIKeyAETVOUZATLBNBL-UHFFFAOYSA-N
XLogP3.13
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100
1-(4-amino-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea;methane
CID 157489209
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 149204916
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
N-[6-methyl-4-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]-2-pyridinyl]acetamide
CID 118005673
N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
CID 118364672
1-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122356200
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122296700
3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
CID 134284605
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 134284785) is 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(NO)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is AETVOUZATLBNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c1-7-6-10(21-23)19-11(17-7)20-12(22)18-8-2-4-9(5-3-8)24-13(14,15)16/h2-6,23H,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 343.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 134284785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).