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

C18H15ClFN5O3 — CID 22533544

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClFN5O3/c1-2-28-13-6-3-11(4-7-13)23-17-16(25(26)27)18(22-10-21-17)24-12-5-8-15(20)14(19)9-12/h3-10H,2H2,1H3,(H2,21,22,23,24)
InChIKeyBGSCFONLZZMCAT-UHFFFAOYSA-N
MW403.80 g/mol
LogP5.06
Rot. Bonds7

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

4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22533544) has the molecular formula C18H15ClFN5O3 and a molecular weight of 403.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22533544
Molecular FormulaC18H15ClFN5O3
Molecular Weight403.80 g/mol
Exact Mass403.08
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClFN5O3/c1-2-28-13-6-3-11(4-7-13)23-17-16(25(26)27)18(22-10-21-17)24-12-5-8-15(20)14(19)9-12/h3-10H,2H2,1H3,(H2,21,22,23,24)
InChIKeyBGSCFONLZZMCAT-UHFFFAOYSA-N
XLogP5.06
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.80
LogP ≤ 55.06
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

4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 22533544) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCOc1ccc(Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BGSCFONLZZMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O3/c1-2-28-13-6-3-11(4-7-13)23-17-16(25(26)27)18(22-10-21-17)24-12-5-8-15(20)14(19)9-12/h3-10H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 403.80 g/mol, XLogP of 5.06, 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-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22533544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).