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

C9H11ClF3N3O — CID 136976594

IUPAC5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCC(F)(F)F)c1Cl
InChIInChI=1S/C9H11ClF3N3O/c10-6-7(15-5-16-8(6)17)14-4-2-1-3-9(11,12)13/h5H,1-4H2,(H2,14,15,16,17)
InChIKeyWTYOKDVWKRKYAV-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.57
Rot. Bonds5

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

5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 136976594) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID136976594
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCC(F)(F)F)c1Cl
InChIInChI=1S/C9H11ClF3N3O/c10-6-7(15-5-16-8(6)17)14-4-2-1-3-9(11,12)13/h5H,1-4H2,(H2,14,15,16,17)
InChIKeyWTYOKDVWKRKYAV-UHFFFAOYSA-N
XLogP2.57
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819411
5-iodo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957055
4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957057
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973714
5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975605
5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976579
5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976590
4-[(3-amino-2,2-difluoropropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136979149

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 136976594) is 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is WTYOKDVWKRKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c10-6-7(15-5-16-8(6)17)14-4-2-1-3-9(11,12)13/h5H,1-4H2,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 269.65 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).