4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C11H6F3N5O5S — CID 135437411

IUPAC4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H6F3N5O5S/c12-11(13,14)4-1-5(18(21)22)9(6(2-4)19(23)24)25-10-16-7(15)3-8(20)17-10/h1-3H,(H3,15,16,17,20)
InChIKeyBLOJTZSVWOHMJF-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.34
Rot. Bonds4

About 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135437411) has the molecular formula C11H6F3N5O5S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135437411
Molecular FormulaC11H6F3N5O5S
Molecular Weight377.26 g/mol
Exact Mass377.00
IUPAC Name4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H6F3N5O5S/c12-11(13,14)4-1-5(18(21)22)9(6(2-4)19(23)24)25-10-16-7(15)3-8(20)17-10/h1-3H,(H3,15,16,17,20)
InChIKeyBLOJTZSVWOHMJF-UHFFFAOYSA-N
XLogP2.34
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 135437411) is 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BLOJTZSVWOHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5O5S/c12-11(13,14)4-1-5(18(21)22)9(6(2-4)19(23)24)25-10-16-7(15)3-8(20)17-10/h1-3H,(H3,15,16,17,20).
What are the key properties of 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 377.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135437411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).