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

C18H22FN5O4 — CID 3690299

IUPACtert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22FN5O4/c1-18(2,3)28-14(25)10-23(4)17-15(24(26)27)16(21-11-22-17)20-9-12-6-5-7-13(19)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21,22)
InChIKeyZSWRJWWRDYJSOB-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.91
Rot. Bonds7

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

tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate (PubChem CID 3690299) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
PubChem CID3690299
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22FN5O4/c1-18(2,3)28-14(25)10-23(4)17-15(24(26)27)16(21-11-22-17)20-9-12-6-5-7-13(19)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21,22)
InChIKeyZSWRJWWRDYJSOB-UHFFFAOYSA-N
XLogP2.91
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.91
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'}

Analyze tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]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-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3781085
tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 4982838
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 3604332
4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
CID 3809718
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 80817532
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
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-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate (CID 3690299) is tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)c1ncnc(NCc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The InChIKey is ZSWRJWWRDYJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-18(2,3)28-14(25)10-23(4)17-15(24(26)27)16(21-11-22-17)20-9-12-6-5-7-13(19)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21,22).
What are the key properties of tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate has a molecular weight of 391.40 g/mol, XLogP of 2.91, 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-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 3690299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).