2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine

C9H6ClF3N4O2 — CID 177137152

IUPAC2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine
SMILESNc1nc(Cl)nc(C23CC2(C(F)(F)F)C3)c1[N+](=O)[O-]
InChIInChI=1S/C9H6ClF3N4O2/c10-6-15-4(3(17(18)19)5(14)16-6)7-1-8(7,2-7)9(11,12)13/h1-2H2,(H2,14,15,16)
InChIKeyQXNJCHUVMQXZMD-UHFFFAOYSA-N
MW294.62 g/mol
LogP2.21
Rot. Bonds2

About 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine

2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine (PubChem CID 177137152) has the molecular formula C9H6ClF3N4O2 and a molecular weight of 294.62 g/mol. Its IUPAC name is 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine
PubChem CID177137152
Molecular FormulaC9H6ClF3N4O2
Molecular Weight294.62 g/mol
Exact Mass294.01
IUPAC Name2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine
SMILESNc1nc(Cl)nc(C23CC2(C(F)(F)F)C3)c1[N+](=O)[O-]
InChIInChI=1S/C9H6ClF3N4O2/c10-6-15-4(3(17(18)19)5(14)16-6)7-1-8(7,2-7)9(11,12)13/h1-2H2,(H2,14,15,16)
InChIKeyQXNJCHUVMQXZMD-UHFFFAOYSA-N
XLogP2.21
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.62
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine (CID 177137152) is 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine is Nc1nc(Cl)nc(C23CC2(C(F)(F)F)C3)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine?
The InChIKey is QXNJCHUVMQXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4O2/c10-6-15-4(3(17(18)19)5(14)16-6)7-1-8(7,2-7)9(11,12)13/h1-2H2,(H2,14,15,16).
What are the key properties of 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine?
2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine has a molecular weight of 294.62 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidin-4-amine is sourced from PubChem (CID 177137152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).