5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

C6H5ClF3N3O — CID 136973714

IUPAC5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)F)c1Cl
InChIInChI=1S/C6H5ClF3N3O/c7-3-4(11-1-6(8,9)10)12-2-13-5(3)14/h2H,1H2,(H2,11,12,13,14)
InChIKeyPRXNFMQXGYJJMM-UHFFFAOYSA-N
MW227.57 g/mol
LogP1.40
Rot. Bonds2

About 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136973714) has the molecular formula C6H5ClF3N3O and a molecular weight of 227.57 g/mol. Its IUPAC name is 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136973714
Molecular FormulaC6H5ClF3N3O
Molecular Weight227.57 g/mol
Exact Mass227.01
IUPAC Name5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)F)c1Cl
InChIInChI=1S/C6H5ClF3N3O/c7-3-4(11-1-6(8,9)10)12-2-13-5(3)14/h2H,1H2,(H2,11,12,13,14)
InChIKeyPRXNFMQXGYJJMM-UHFFFAOYSA-N
XLogP1.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.57
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (CID 136973714) is 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is PRXNFMQXGYJJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N3O/c7-3-4(11-1-6(8,9)10)12-2-13-5(3)14/h2H,1H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 227.57 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136973714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).