6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C16H16F3N5O3 — CID 3711625

IUPAC6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2cccc(C(F)(F)F)c2)ncnc1N1CCOCC1
InChIInChI=1S/C16H16F3N5O3/c17-16(18,19)12-3-1-2-11(8-12)9-20-14-13(24(25)26)15(22-10-21-14)23-4-6-27-7-5-23/h1-3,8,10H,4-7,9H2,(H,20,21,22)
InChIKeyQXQBUFPJCHKXLD-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.85
Rot. Bonds5

About 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 3711625) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID3711625
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Name6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2cccc(C(F)(F)F)c2)ncnc1N1CCOCC1
InChIInChI=1S/C16H16F3N5O3/c17-16(18,19)12-3-1-2-11(8-12)9-20-14-13(24(25)26)15(22-10-21-14)23-4-6-27-7-5-23/h1-3,8,10H,4-7,9H2,(H,20,21,22)
InChIKeyQXQBUFPJCHKXLD-UHFFFAOYSA-N
XLogP2.85
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
6-morpholin-4-yl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481245
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 3716179
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 3711625) is 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is O=[N+]([O-])c1c(NCc2cccc(C(F)(F)F)c2)ncnc1N1CCOCC1.
What is the InChIKey of 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is QXQBUFPJCHKXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c17-16(18,19)12-3-1-2-11(8-12)9-20-14-13(24(25)26)15(22-10-21-14)23-4-6-27-7-5-23/h1-3,8,10H,4-7,9H2,(H,20,21,22).
What are the key properties of 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 383.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 3711625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).