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

C15H9ClF2N6O2 — CID 22531245

IUPAC4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccc(F)cc1F
InChIInChI=1S/C15H9ClF2N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-11-3-2-9(17)5-10(11)18/h1-7H,(H2,19,20,21,22,23)
InChIKeyPLVTXLYYCYCMGH-UHFFFAOYSA-N
MW378.73 g/mol
LogP4.20
Rot. Bonds5

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

4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531245) has the molecular formula C15H9ClF2N6O2 and a molecular weight of 378.73 g/mol. Its IUPAC name is 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531245
Molecular FormulaC15H9ClF2N6O2
Molecular Weight378.73 g/mol
Exact Mass378.04
IUPAC Name4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccc(F)cc1F
InChIInChI=1S/C15H9ClF2N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-11-3-2-9(17)5-10(11)18/h1-7H,(H2,19,20,21,22,23)
InChIKeyPLVTXLYYCYCMGH-UHFFFAOYSA-N
XLogP4.20
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22531245) is 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccc(F)cc1F.
What is the InChIKey of 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is PLVTXLYYCYCMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-11-3-2-9(17)5-10(11)18/h1-7H,(H2,19,20,21,22,23).
What are the key properties of 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 378.73 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-pyridinyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).