6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine

C20H21N5O2 — CID 23495249

IUPAC6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(NC(C)c3ccccc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C20H21N5O2/c1-13-8-7-11-17(14(13)2)24-20-18(25(26)27)19(21-12-22-20)23-15(3)16-9-5-4-6-10-16/h4-12,15H,1-3H3,(H2,21,22,23,24)
InChIKeyIWKOUGJVBHIHLM-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.92
Rot. Bonds6

About 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine

6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 23495249) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
PubChem CID23495249
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(NC(C)c3ccccc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C20H21N5O2/c1-13-8-7-11-17(14(13)2)24-20-18(25(26)27)19(21-12-22-20)23-15(3)16-9-5-4-6-10-16/h4-12,15H,1-3H3,(H2,21,22,23,24)
InChIKeyIWKOUGJVBHIHLM-UHFFFAOYSA-N
XLogP4.92
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528341
6-N-(2,3-dimethylphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19143141
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486502
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23488900
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23483543
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine (CID 23495249) is 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(NC(C)c3ccccc3)c2[N+](=O)[O-])c1C.
What is the InChIKey of 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is IWKOUGJVBHIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-8-7-11-17(14(13)2)24-20-18(25(26)27)19(21-12-22-20)23-15(3)16-9-5-4-6-10-16/h4-12,15H,1-3H3,(H2,21,22,23,24).
What are the key properties of 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23495249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).