2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine

C8H7ClF4N4O2 — CID 114169494

IUPAC2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCC(F)(F)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClF4N4O2/c1-3-4(17(18)19)5(16-7(9)15-3)14-2-8(12,13)6(10)11/h6H,2H2,1H3,(H,14,15,16)
InChIKeyBRQKPAOXRVFHCG-UHFFFAOYSA-N
MW302.62 g/mol
LogP2.66
Rot. Bonds5

About 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine

2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine (PubChem CID 114169494) has the molecular formula C8H7ClF4N4O2 and a molecular weight of 302.62 g/mol. Its IUPAC name is 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
PubChem CID114169494
Molecular FormulaC8H7ClF4N4O2
Molecular Weight302.62 g/mol
Exact Mass302.02
IUPAC Name2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCC(F)(F)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClF4N4O2/c1-3-4(17(18)19)5(16-7(9)15-3)14-2-8(12,13)6(10)11/h6H,2H2,1H3,(H,14,15,16)
InChIKeyBRQKPAOXRVFHCG-UHFFFAOYSA-N
XLogP2.66
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.62
LogP ≤ 52.66
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine (CID 114169494) is 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine is Cc1nc(Cl)nc(NCC(F)(F)C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine?
The InChIKey is BRQKPAOXRVFHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF4N4O2/c1-3-4(17(18)19)5(16-7(9)15-3)14-2-8(12,13)6(10)11/h6H,2H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine?
2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine has a molecular weight of 302.62 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine is sourced from PubChem (CID 114169494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).