4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C20H21N5O3 — CID 23494596

IUPAC4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O3/c1-13-4-9-17(14(2)10-13)24-20-18(25(26)27)19(22-12-23-20)21-11-15-5-7-16(28-3)8-6-15/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24)
InChIKeySQZLTCQJBPHVGU-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.37
Rot. Bonds7

About 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23494596) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23494596
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O3/c1-13-4-9-17(14(2)10-13)24-20-18(25(26)27)19(22-12-23-20)21-11-15-5-7-16(28-3)8-6-15/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24)
InChIKeySQZLTCQJBPHVGU-UHFFFAOYSA-N
XLogP4.37
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23495471
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
4-N-(4-chloro-2-methylphenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23485162
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621
4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482861
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
4-N-[(4-methoxyphenyl)methyl]-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494602

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23494596) is 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CNc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is SQZLTCQJBPHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13-4-9-17(14(2)10-13)24-20-18(25(26)27)19(22-12-23-20)21-11-15-5-7-16(28-3)8-6-15/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 379.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).