4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C20H21N5O6 — CID 23494751

IUPAC4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(Nc3cc(OC)ccc3OC)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O6/c1-28-12-5-7-16(30-3)14(9-12)23-19-18(25(26)27)20(22-11-21-19)24-15-10-13(29-2)6-8-17(15)31-4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeySSIURDQROJSVQW-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.91
Rot. Bonds9

About 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494751) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494751
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(Nc3cc(OC)ccc3OC)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O6/c1-28-12-5-7-16(30-3)14(9-12)23-19-18(25(26)27)20(22-11-21-19)24-15-10-13(29-2)6-8-17(15)31-4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeySSIURDQROJSVQW-UHFFFAOYSA-N
XLogP3.91
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494815
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
CID 135678123
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23494751) is 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(OC)c(Nc2ncnc(Nc3cc(OC)ccc3OC)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SSIURDQROJSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-28-12-5-7-16(30-3)14(9-12)23-19-18(25(26)27)20(22-11-21-19)24-15-10-13(29-2)6-8-17(15)31-4/h5-11H,1-4H3,(H2,21,22,23,24).
What are the key properties of 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 427.42 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).