4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

C17H15F3N6O3 — CID 16728886

IUPAC4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESCc1nc(NCc2ccccc2OC(F)(F)F)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N6O3/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-5-3-4-6-13(12)29-17(18,19)20/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKeySTXOBIUPWPZHNI-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.70
Rot. Bonds6

About 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (PubChem CID 16728886) has the molecular formula C17H15F3N6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
PubChem CID16728886
Molecular FormulaC17H15F3N6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Name4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESCc1nc(NCc2ccccc2OC(F)(F)F)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N6O3/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-5-3-4-6-13(12)29-17(18,19)20/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKeySTXOBIUPWPZHNI-UHFFFAOYSA-N
XLogP3.70
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-Disubstituted Pyrimidine 2g
CID 5329420
N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 7446717
9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10065640
PKC-theta inhibitor
CID 10253430
5-[(2-Methoxyphenyl)methyl]-2-phenyl-imidazo[4,5-c]pyridine
CID 10403427
N2-(2-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431115
(5-(3-Fluorophenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11639131
US9670214, Table 16.41
CID 42635814
5-Imidazol-1-ylmethyl-2-(2-methoxy-phenyl)pyridine
CID 44456188
3-[(2-Methoxyphenyl)methyl]-2-methyl-7-piperazin-1-ylimidazo[4,5-b]pyridine
CID 126720389
Anti-infective agent 4
CID 165412464
US10308667, Example 17
CID 134229565

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (CID 16728886) is 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is Cc1nc(NCc2ccccc2OC(F)(F)F)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is STXOBIUPWPZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-5-3-4-6-13(12)29-17(18,19)20/h3-8H,9H2,1-2H3,(H,22,23,24).
What are the key properties of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 408.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 16728886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).