6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine

C17H20F2N6O2 — CID 22538671

IUPAC6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
SMILESCN1CCC(N(C)c2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20F2N6O2/c1-23-7-5-12(6-8-23)24(2)17-15(25(26)27)16(20-10-21-17)22-14-4-3-11(18)9-13(14)19/h3-4,9-10,12H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyUMQBPEBKRNLYAV-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.94
Rot. Bonds5

About 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22538671) has the molecular formula C17H20F2N6O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22538671
Molecular FormulaC17H20F2N6O2
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
SMILESCN1CCC(N(C)c2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20F2N6O2/c1-23-7-5-12(6-8-23)24(2)17-15(25(26)27)16(20-10-21-17)22-14-4-3-11(18)9-13(14)19/h3-4,9-10,12H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyUMQBPEBKRNLYAV-UHFFFAOYSA-N
XLogP2.94
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
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'}

Analyze 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(3,5-dimethylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23479545
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22536366
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
4-N-(2,5-dichlorophenyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530862
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine (CID 22538671) is 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine is CN1CCC(N(C)c2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is UMQBPEBKRNLYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O2/c1-23-7-5-12(6-8-23)24(2)17-15(25(26)27)16(20-10-21-17)22-14-4-3-11(18)9-13(14)19/h3-4,9-10,12H,5-8H2,1-2H3,(H,20,21,22).
What are the key properties of 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 378.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,4-difluorophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22538671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).