4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

C20H21N5O2 — CID 23477921

IUPAC4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O2/c1-14-9-10-15(2)17(11-14)23-19-18(25(26)27)20(22-13-21-19)24(3)12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,21,22,23)
InChIKeyFUNJURPRZGWONJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.38
Rot. Bonds6

About 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23477921) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23477921
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O2/c1-14-9-10-15(2)17(11-14)23-19-18(25(26)27)20(22-13-21-19)24(3)12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,21,22,23)
InChIKeyFUNJURPRZGWONJ-UHFFFAOYSA-N
XLogP4.38
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.38
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-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539498
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478078

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23477921) is 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is Cc1ccc(C)c(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is FUNJURPRZGWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-9-10-15(2)17(11-14)23-19-18(25(26)27)20(22-13-21-19)24(3)12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,21,22,23).
What are the key properties of 4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 4.38, 6 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-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).