[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C22H17N5O6 — CID 21001822

IUPAC[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)nc(Nc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)n1
InChIInChI=1S/C22H17N5O6/c1-12-10-13(2)24-22(23-12)25-14-6-8-15(9-7-14)33-18(28)11-26-20(29)16-4-3-5-17(27(31)32)19(16)21(26)30/h3-10H,11H2,1-2H3,(H,23,24,25)
InChIKeyUDJFPQOIRXYYJX-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.95
Rot. Bonds6

About [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 21001822) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID21001822
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC Name[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)nc(Nc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)n1
InChIInChI=1S/C22H17N5O6/c1-12-10-13(2)24-22(23-12)25-14-6-8-15(9-7-14)33-18(28)11-26-20(29)16-4-3-5-17(27(31)32)19(16)21(26)30/h3-10H,11H2,1-2H3,(H,23,24,25)
InChIKeyUDJFPQOIRXYYJX-UHFFFAOYSA-N
XLogP2.95
TPSA144.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2707349
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31908039
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 21001822) is [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1cc(C)nc(Nc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)n1.
What is the InChIKey of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is UDJFPQOIRXYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6/c1-12-10-13(2)24-22(23-12)25-14-6-8-15(9-7-14)33-18(28)11-26-20(29)16-4-3-5-17(27(31)32)19(16)21(26)30/h3-10H,11H2,1-2H3,(H,23,24,25).
What are the key properties of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 447.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 21001822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).