methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate

C19H14N6O5 — CID 169398738

IUPACmethyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(-c2nc(N)nc(N)c2C#N)c1
InChIInChI=1S/C19H14N6O5/c1-29-18(26)13-8-11(25(27)28)5-6-15(13)30-12-4-2-3-10(7-12)16-14(9-20)17(21)24-19(22)23-16/h2-8H,1H3,(H4,21,22,23,24)
InChIKeyIBQFQRFEAJLEMX-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate

methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate (PubChem CID 169398738) has the molecular formula C19H14N6O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate
PubChem CID169398738
Molecular FormulaC19H14N6O5
Molecular Weight406.36 g/mol
Exact Mass406.10
IUPAC Namemethyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(-c2nc(N)nc(N)c2C#N)c1
InChIInChI=1S/C19H14N6O5/c1-29-18(26)13-8-11(25(27)28)5-6-15(13)30-12-4-2-3-10(7-12)16-14(9-20)17(21)24-19(22)23-16/h2-8H,1H3,(H4,21,22,23,24)
InChIKeyIBQFQRFEAJLEMX-UHFFFAOYSA-N
XLogP2.67
TPSA180.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate 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

methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
CID 39009082
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2-amino-4-(3-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5253696
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
3-(2,6-diamino-5-cyanopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 169398285
2-amino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
CID 163196347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate?
The IUPAC name of methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate (CID 169398738) is methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(-c2nc(N)nc(N)c2C#N)c1.
What is the InChIKey of methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate?
The InChIKey is IBQFQRFEAJLEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O5/c1-29-18(26)13-8-11(25(27)28)5-6-15(13)30-12-4-2-3-10(7-12)16-14(9-20)17(21)24-19(22)23-16/h2-8H,1H3,(H4,21,22,23,24).
What are the key properties of methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate?
methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate has a molecular weight of 406.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate is sourced from PubChem (CID 169398738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).