4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine

C20H19Cl2N5O4 — CID 23480153

IUPAC4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19Cl2N5O4/c1-30-15-7-6-12(10-16(15)31-2)8-9-23-19-18(27(28)29)20(25-11-24-19)26-14-5-3-4-13(21)17(14)22/h3-7,10-11H,8-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyIMNNLOVTRUGNOF-UHFFFAOYSA-N
MW464.31 g/mol
LogP5.11
Rot. Bonds9

About 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23480153) has the molecular formula C20H19Cl2N5O4 and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23480153
Molecular FormulaC20H19Cl2N5O4
Molecular Weight464.31 g/mol
Exact Mass463.08
IUPAC Name4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19Cl2N5O4/c1-30-15-7-6-12(10-16(15)31-2)8-9-23-19-18(27(28)29)20(25-11-24-19)26-14-5-3-4-13(21)17(14)22/h3-7,10-11H,8-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyIMNNLOVTRUGNOF-UHFFFAOYSA-N
XLogP5.11
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 55.11
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480164
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480145
N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480210
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 23480153) is 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CCNc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is IMNNLOVTRUGNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O4/c1-30-15-7-6-12(10-16(15)31-2)8-9-23-19-18(27(28)29)20(25-11-24-19)26-14-5-3-4-13(21)17(14)22/h3-7,10-11H,8-9H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 464.31 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).