1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C14H19F4N5O2 — CID 91767480

IUPAC1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1cc(N2CCN(C(=O)COCC(F)(F)C(F)F)CC2)nc(N)n1
InChIInChI=1S/C14H19F4N5O2/c1-9-6-10(21-13(19)20-9)22-2-4-23(5-3-22)11(24)7-25-8-14(17,18)12(15)16/h6,12H,2-5,7-8H2,1H3,(H2,19,20,21)
InChIKeyMKUCOJXYGGNWRJ-UHFFFAOYSA-N
MW365.33 g/mol
LogP0.93
Rot. Bonds6

About 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 91767480) has the molecular formula C14H19F4N5O2 and a molecular weight of 365.33 g/mol. Its IUPAC name is 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID91767480
Molecular FormulaC14H19F4N5O2
Molecular Weight365.33 g/mol
Exact Mass365.15
IUPAC Name1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1cc(N2CCN(C(=O)COCC(F)(F)C(F)F)CC2)nc(N)n1
InChIInChI=1S/C14H19F4N5O2/c1-9-6-10(21-13(19)20-9)22-2-4-23(5-3-22)11(24)7-25-8-14(17,18)12(15)16/h6,12H,2-5,7-8H2,1H3,(H2,19,20,21)
InChIKeyMKUCOJXYGGNWRJ-UHFFFAOYSA-N
XLogP0.93
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 91767480) is 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cc1cc(N2CCN(C(=O)COCC(F)(F)C(F)F)CC2)nc(N)n1.
What is the InChIKey of 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is MKUCOJXYGGNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N5O2/c1-9-6-10(21-13(19)20-9)22-2-4-23(5-3-22)11(24)7-25-8-14(17,18)12(15)16/h6,12H,2-5,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 365.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 91767480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).