4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

C20H21N5O2 — CID 23477908

IUPAC4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O2/c1-3-15-9-11-17(12-10-15)23-19-18(25(26)27)20(22-14-21-19)24(2)13-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,21,22,23)
InChIKeyLONGDTYBRDYWIZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.33
Rot. Bonds7

About 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23477908) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23477908
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O2/c1-3-15-9-11-17(12-10-15)23-19-18(25(26)27)20(22-14-21-19)24(2)13-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,21,22,23)
InChIKeyLONGDTYBRDYWIZ-UHFFFAOYSA-N
XLogP4.33
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
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

4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478078
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23477908) is 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCc1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is LONGDTYBRDYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-15-9-11-17(12-10-15)23-19-18(25(26)27)20(22-14-21-19)24(2)13-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,21,22,23).
What are the key properties of 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).