6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine

C12H9ClF2N4O2 — CID 62614734

IUPAC6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H9ClF2N4O2/c13-11-10(19(20)21)12(18-6-17-11)16-2-1-7-3-8(14)5-9(15)4-7/h3-6H,1-2H2,(H,16,17,18)
InChIKeyUSJARVATGRLDLM-UHFFFAOYSA-N
MW314.68 g/mol
LogP2.97
Rot. Bonds5

About 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine

6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 62614734) has the molecular formula C12H9ClF2N4O2 and a molecular weight of 314.68 g/mol. Its IUPAC name is 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
PubChem CID62614734
Molecular FormulaC12H9ClF2N4O2
Molecular Weight314.68 g/mol
Exact Mass314.04
IUPAC Name6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H9ClF2N4O2/c13-11-10(19(20)21)12(18-6-17-11)16-2-1-7-3-8(14)5-9(15)4-7/h3-6H,1-2H2,(H,16,17,18)
InChIKeyUSJARVATGRLDLM-UHFFFAOYSA-N
XLogP2.97
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
3-chloro-N-[2-(3,5-difluorophenyl)ethyl]pyrazin-2-amine
CID 62615088
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-5-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrimidin-4-amine
CID 107645593
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80803855

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine (CID 62614734) is 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1NCCc1cc(F)cc(F)c1.
What is the InChIKey of 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine?
The InChIKey is USJARVATGRLDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N4O2/c13-11-10(19(20)21)12(18-6-17-11)16-2-1-7-3-8(14)5-9(15)4-7/h3-6H,1-2H2,(H,16,17,18).
What are the key properties of 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine has a molecular weight of 314.68 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62614734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).