5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

C9H12F3N3O2 — CID 136976591

IUPAC5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c1-17-6-7(14-5-15-8(6)16)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyOSPRPVAWGVUEFS-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.53
Rot. Bonds5

About 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136976591) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136976591
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c1-17-6-7(14-5-15-8(6)16)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyOSPRPVAWGVUEFS-UHFFFAOYSA-N
XLogP1.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136976591) is 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is COc1c(NCCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is OSPRPVAWGVUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-17-6-7(14-5-15-8(6)16)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).