4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine

C17H15ClN6O4 — CID 22531105

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN6O4/c1-27-12-8-13(28-2)11(7-10(12)18)22-16-15(24(25)26)17(21-9-20-16)23-14-5-3-4-6-19-14/h3-9H,1-2H3,(H2,19,20,21,22,23)
InChIKeyJBSRRIJEQNMMAN-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.94
Rot. Bonds7

About 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine

4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 22531105) has the molecular formula C17H15ClN6O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID22531105
Molecular FormulaC17H15ClN6O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN6O4/c1-27-12-8-13(28-2)11(7-10(12)18)22-16-15(24(25)26)17(21-9-20-16)23-14-5-3-4-6-19-14/h3-9H,1-2H3,(H2,19,20,21,22,23)
InChIKeyJBSRRIJEQNMMAN-UHFFFAOYSA-N
XLogP3.94
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
5-nitro-4-N,6-N-dipyridin-2-ylpyrimidine-4,6-diamine
CID 3623508
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
6-(2-methoxyphenoxy)-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22531140
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478328
N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22537305
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525814
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 22531105) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is JBSRRIJEQNMMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4/c1-27-12-8-13(28-2)11(7-10(12)18)22-16-15(24(25)26)17(21-9-20-16)23-14-5-3-4-6-19-14/h3-9H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 402.80 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22531105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).