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

C18H21ClFN5O4 — CID 3781085

IUPACtert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(NCc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21ClFN5O4/c1-18(2,3)29-14(26)9-24(4)17-15(25(27)28)16(22-10-23-17)21-8-11-5-6-13(20)12(19)7-11/h5-7,10H,8-9H2,1-4H3,(H,21,22,23)
InChIKeyGWJSFLNBXJSCPC-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.57
Rot. Bonds7

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

tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate (PubChem CID 3781085) has the molecular formula C18H21ClFN5O4 and a molecular weight of 425.85 g/mol. Its IUPAC name is tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
PubChem CID3781085
Molecular FormulaC18H21ClFN5O4
Molecular Weight425.85 g/mol
Exact Mass425.13
IUPAC Nametert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(NCc2ccc(F)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21ClFN5O4/c1-18(2,3)29-14(26)9-24(4)17-15(25(27)28)16(22-10-23-17)21-8-11-5-6-13(20)12(19)7-11/h5-7,10H,8-9H2,1-4H3,(H,21,22,23)
InChIKeyGWJSFLNBXJSCPC-UHFFFAOYSA-N
XLogP3.57
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.57
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-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 4982838
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
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-N-(4-chloro-2-methylphenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23485162
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811
4-N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80803504
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate (CID 3781085) is tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)c1ncnc(NCc2ccc(F)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The InChIKey is GWJSFLNBXJSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O4/c1-18(2,3)29-14(26)9-24(4)17-15(25(27)28)16(22-10-23-17)21-8-11-5-6-13(20)12(19)7-11/h5-7,10H,8-9H2,1-4H3,(H,21,22,23).
What are the key properties of tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate?
tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate has a molecular weight of 425.85 g/mol, XLogP of 3.57, 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-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 3781085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).