4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one

C12H16F2N4O2 — CID 129227488

IUPAC4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one
SMILESCC(F)Nc1ccn(CC(=O)N2CCC(F)C2)c(=O)n1
InChIInChI=1S/C12H16F2N4O2/c1-8(13)15-10-3-5-18(12(20)16-10)7-11(19)17-4-2-9(14)6-17/h3,5,8-9H,2,4,6-7H2,1H3,(H,15,16,20)
InChIKeyUCRCXPCCXZQXAO-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.54
Rot. Bonds4

About 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one

4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one (PubChem CID 129227488) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one
PubChem CID129227488
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one
SMILESCC(F)Nc1ccn(CC(=O)N2CCC(F)C2)c(=O)n1
InChIInChI=1S/C12H16F2N4O2/c1-8(13)15-10-3-5-18(12(20)16-10)7-11(19)17-4-2-9(14)6-17/h3,5,8-9H,2,4,6-7H2,1H3,(H,15,16,20)
InChIKeyUCRCXPCCXZQXAO-UHFFFAOYSA-N
XLogP0.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one (CID 129227488) is 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one is CC(F)Nc1ccn(CC(=O)N2CCC(F)C2)c(=O)n1.
What is the InChIKey of 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one?
The InChIKey is UCRCXPCCXZQXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-8(13)15-10-3-5-18(12(20)16-10)7-11(19)17-4-2-9(14)6-17/h3,5,8-9H,2,4,6-7H2,1H3,(H,15,16,20).
What are the key properties of 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one?
4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one has a molecular weight of 286.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoroethylamino)-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 129227488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).