5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

C7H6ClF4N3O — CID 136819411

IUPAC5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)C(F)F)c1Cl
InChIInChI=1S/C7H6ClF4N3O/c8-3-4(14-2-15-5(3)16)13-1-7(11,12)6(9)10/h2,6H,1H2,(H2,13,14,15,16)
InChIKeyBTQICNXSPXVXRJ-UHFFFAOYSA-N
MW259.59 g/mol
LogP1.74
Rot. Bonds4

About 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136819411) has the molecular formula C7H6ClF4N3O and a molecular weight of 259.59 g/mol. Its IUPAC name is 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136819411
Molecular FormulaC7H6ClF4N3O
Molecular Weight259.59 g/mol
Exact Mass259.01
IUPAC Name5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)C(F)F)c1Cl
InChIInChI=1S/C7H6ClF4N3O/c8-3-4(14-2-15-5(3)16)13-1-7(11,12)6(9)10/h2,6H,1H2,(H2,13,14,15,16)
InChIKeyBTQICNXSPXVXRJ-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.59
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
5-chloro-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737831
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-iodo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819407
5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971131
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971137
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (CID 136819411) is 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)(F)C(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is BTQICNXSPXVXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF4N3O/c8-3-4(14-2-15-5(3)16)13-1-7(11,12)6(9)10/h2,6H,1H2,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 259.59 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136819411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).