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

C11H9ClFN5O2 — CID 80804001

IUPAC4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Cl)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFN5O2/c1-14-10-9(18(19)20)11(16-5-15-10)17-6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyKODAJAODEGKHRF-UHFFFAOYSA-N
MW297.68 g/mol
LogP2.96
Rot. Bonds4

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

4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80804001) has the molecular formula C11H9ClFN5O2 and a molecular weight of 297.68 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80804001
Molecular FormulaC11H9ClFN5O2
Molecular Weight297.68 g/mol
Exact Mass297.04
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Cl)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFN5O2/c1-14-10-9(18(19)20)11(16-5-15-10)17-6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyKODAJAODEGKHRF-UHFFFAOYSA-N
XLogP2.96
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.68
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80804001) is 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(Cl)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is KODAJAODEGKHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN5O2/c1-14-10-9(18(19)20)11(16-5-15-10)17-6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 297.68 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80804001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).