tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate

C20H27N5O4 — CID 3604332

IUPACtert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCN(CCc1ccccc1)c1ncnc(N(C)CC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-16(26)13-24(5)19-17(25(27)28)18(21-14-22-19)23(4)12-11-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3
InChIKeyXEJBZTBUPNIGHK-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.84
Rot. Bonds8

About tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate

tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 3604332) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID3604332
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCN(CCc1ccccc1)c1ncnc(N(C)CC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-16(26)13-24(5)19-17(25(27)28)18(21-14-22-19)23(4)12-11-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3
InChIKeyXEJBZTBUPNIGHK-UHFFFAOYSA-N
XLogP2.84
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
CID 3809718
tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3781085
tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3391044
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 4982838
tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3342012
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068
4-[methyl(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
CID 114214476
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
CID 90281999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate (CID 3604332) is tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate is CN(CCc1ccccc1)c1ncnc(N(C)CC(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is XEJBZTBUPNIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)29-16(26)13-24(5)19-17(25(27)28)18(21-14-22-19)23(4)12-11-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3.
What are the key properties of tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 401.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 3604332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).