tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate

C19H21F4N5O4 — CID 4982838

IUPACtert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(NCc2ccc(F)c(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H21F4N5O4/c1-18(2,3)32-14(29)9-27(4)17-15(28(30)31)16(25-10-26-17)24-8-11-5-6-13(20)12(7-11)19(21,22)23/h5-7,10H,8-9H2,1-4H3,(H,24,25,26)
InChIKeyYFBSBFYAHXRAKZ-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.93
Rot. Bonds7

About tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate

tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate (PubChem CID 4982838) has the molecular formula C19H21F4N5O4 and a molecular weight of 459.40 g/mol. Its IUPAC name is tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
PubChem CID4982838
Molecular FormulaC19H21F4N5O4
Molecular Weight459.40 g/mol
Exact Mass459.15
IUPAC Nametert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(NCc2ccc(F)c(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H21F4N5O4/c1-18(2,3)32-14(29)9-27(4)17-15(28(30)31)16(25-10-26-17)24-8-11-5-6-13(20)12(7-11)19(21,22)23/h5-7,10H,8-9H2,1-4H3,(H,24,25,26)
InChIKeyYFBSBFYAHXRAKZ-UHFFFAOYSA-N
XLogP3.93
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.93
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

tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3781085
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3391044
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 3604332
methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
CID 3809718
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3342012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate (CID 4982838) is tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)c1ncnc(NCc2ccc(F)c(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The InChIKey is YFBSBFYAHXRAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O4/c1-18(2,3)32-14(29)9-27(4)17-15(28(30)31)16(25-10-26-17)24-8-11-5-6-13(20)12(7-11)19(21,22)23/h5-7,10H,8-9H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate has a molecular weight of 459.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 4982838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).