4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C20H21N5O4 — CID 23494816

IUPAC4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(NCc3ccc(C)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4/c1-13-4-6-14(7-5-13)11-21-19-18(25(26)27)20(23-12-22-19)24-16-10-15(28-2)8-9-17(16)29-3/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24)
InChIKeyHPIFOTFJRQBPFU-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.07
Rot. Bonds8

About 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23494816) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23494816
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(NCc3ccc(C)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4/c1-13-4-6-14(7-5-13)11-21-19-18(25(26)27)20(23-12-22-19)24-16-10-15(28-2)8-9-17(16)29-3/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24)
InChIKeyHPIFOTFJRQBPFU-UHFFFAOYSA-N
XLogP4.07
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23480317
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23494816) is 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(OC)c(Nc2ncnc(NCc3ccc(C)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is HPIFOTFJRQBPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-13-4-6-14(7-5-13)11-21-19-18(25(26)27)20(23-12-22-19)24-16-10-15(28-2)8-9-17(16)29-3/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 395.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).