5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione

C12H11ClF3N5O2 — CID 2767086

IUPAC5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H11ClF3N5O2/c13-7-3-6(12(14,15)16)4-19-9(7)18-2-1-17-8-5-20-11(23)21-10(8)22/h3-5,17H,1-2H2,(H,18,19)(H2,20,21,22,23)
InChIKeyMAMVNCULULFONI-UHFFFAOYSA-N
MW349.70 g/mol
LogP1.65
Rot. Bonds5

About 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione

5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione (PubChem CID 2767086) has the molecular formula C12H11ClF3N5O2 and a molecular weight of 349.70 g/mol. Its IUPAC name is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione
PubChem CID2767086
Molecular FormulaC12H11ClF3N5O2
Molecular Weight349.70 g/mol
Exact Mass349.06
IUPAC Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H11ClF3N5O2/c13-7-3-6(12(14,15)16)4-19-9(7)18-2-1-17-8-5-20-11(23)21-10(8)22/h3-5,17H,1-2H2,(H,18,19)(H2,20,21,22,23)
InChIKeyMAMVNCULULFONI-UHFFFAOYSA-N
XLogP1.65
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione (CID 2767086) is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione?
The InChIKey is MAMVNCULULFONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5O2/c13-7-3-6(12(14,15)16)4-19-9(7)18-2-1-17-8-5-20-11(23)21-10(8)22/h3-5,17H,1-2H2,(H,18,19)(H2,20,21,22,23).
What are the key properties of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione?
5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione has a molecular weight of 349.70 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2767086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).