2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C10H14FN3O2 — CID 136627235

IUPAC2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCF)nc2c1COCC2
InChIInChI=1S/C10H14FN3O2/c11-2-3-12-5-9-13-8-1-4-16-6-7(8)10(15)14-9/h12H,1-6H2,(H,13,14,15)
InChIKeyXZTBSLAZUTXXIN-UHFFFAOYSA-N
MW227.24 g/mol
LogP-0.10
Rot. Bonds4

About 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627235) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627235
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCF)nc2c1COCC2
InChIInChI=1S/C10H14FN3O2/c11-2-3-12-5-9-13-8-1-4-16-6-7(8)10(15)14-9/h12H,1-6H2,(H,13,14,15)
InChIKeyXZTBSLAZUTXXIN-UHFFFAOYSA-N
XLogP-0.10
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-0.10
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 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627235) is 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CNCCF)nc2c1COCC2.
What is the InChIKey of 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is XZTBSLAZUTXXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c11-2-3-12-5-9-13-8-1-4-16-6-7(8)10(15)14-9/h12H,1-6H2,(H,13,14,15).
What are the key properties of 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 227.24 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).