4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C19H18ClN5O3 — CID 23484014

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18ClN5O3/c1-3-28-14-9-7-13(8-10-14)23-18-17(25(26)27)19(22-11-21-18)24-16-6-4-5-15(20)12(16)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyPIMRFVDRVKZIFK-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.23
Rot. Bonds7

About 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23484014) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23484014
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18ClN5O3/c1-3-28-14-9-7-13(8-10-14)23-18-17(25(26)27)19(22-11-21-18)24-16-6-4-5-15(20)12(16)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyPIMRFVDRVKZIFK-UHFFFAOYSA-N
XLogP5.23
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527248
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23484014) is 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCOc1ccc(Nc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is PIMRFVDRVKZIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-3-28-14-9-7-13(8-10-14)23-18-17(25(26)27)19(22-11-21-18)24-16-6-4-5-15(20)12(16)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 399.84 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).