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

C17H12ClF2N5O2 — CID 23485163

IUPAC6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClF2N5O2/c1-9-6-10(18)2-5-13(9)23-16-15(25(26)27)17(22-8-21-16)24-14-7-11(19)3-4-12(14)20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyDUUUFIHMKGQZPZ-UHFFFAOYSA-N
MW391.77 g/mol
LogP5.11
Rot. Bonds5

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

6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485163) has the molecular formula C17H12ClF2N5O2 and a molecular weight of 391.77 g/mol. Its IUPAC name is 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485163
Molecular FormulaC17H12ClF2N5O2
Molecular Weight391.77 g/mol
Exact Mass391.06
IUPAC Name6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClF2N5O2/c1-9-6-10(18)2-5-13(9)23-16-15(25(26)27)17(22-8-21-16)24-14-7-11(19)3-4-12(14)20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyDUUUFIHMKGQZPZ-UHFFFAOYSA-N
XLogP5.11
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.77
LogP ≤ 55.11
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-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
4-N-(4-chloro-2-methylphenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23485162
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
6-N-(4-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483688
4-N-(2,5-dichlorophenyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530862
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
N-(4-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23485066
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23485163) is 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine is Cc1cc(Cl)ccc1Nc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is DUUUFIHMKGQZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N5O2/c1-9-6-10(18)2-5-13(9)23-16-15(25(26)27)17(22-8-21-16)24-14-7-11(19)3-4-12(14)20/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 391.77 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).