N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine

C20H20N4O5 — CID 23494897

IUPACN-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(OC)c(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O5/c1-12-5-6-15(9-13(12)2)29-20-18(24(25)26)19(21-11-22-20)23-16-10-14(27-3)7-8-17(16)28-4/h5-11H,1-4H3,(H,21,22,23)
InChIKeyHMKRRVLXPUFFCT-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.55
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine

N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23494897) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23494897
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(OC)c(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O5/c1-12-5-6-15(9-13(12)2)29-20-18(24(25)26)19(21-11-22-20)23-16-10-14(27-3)7-8-17(16)28-4/h5-11H,1-4H3,(H,21,22,23)
InChIKeyHMKRRVLXPUFFCT-UHFFFAOYSA-N
XLogP4.55
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
N-(2,4-dimethylphenyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22525693
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23494897) is N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(OC)c(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is HMKRRVLXPUFFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-12-5-6-15(9-13(12)2)29-20-18(24(25)26)19(21-11-22-20)23-16-10-14(27-3)7-8-17(16)28-4/h5-11H,1-4H3,(H,21,22,23).
What are the key properties of N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 396.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23494897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).