2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

C21H23FN4O2 — CID 174077038

IUPAC2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESC#C[C@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c1-2-16-7-8-26(18(16)13-15-3-5-17(22)6-4-15)21-23-19(14-20(27)24-21)25-9-11-28-12-10-25/h1,3-6,14,16,18H,7-13H2,(H,23,24,27)/t16-,18+/m0/s1
InChIKeyOUGBEEPCQMFHPV-FUHWJXTLSA-N
MW382.44 g/mol
LogP1.82
Rot. Bonds4

About 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 174077038) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID174077038
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESC#C[C@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c1-2-16-7-8-26(18(16)13-15-3-5-17(22)6-4-15)21-23-19(14-20(27)24-21)25-9-11-28-12-10-25/h1,3-6,14,16,18H,7-13H2,(H,23,24,27)/t16-,18+/m0/s1
InChIKeyOUGBEEPCQMFHPV-FUHWJXTLSA-N
XLogP1.82
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (CID 174077038) is 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is C#C[C@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is OUGBEEPCQMFHPV-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-2-16-7-8-26(18(16)13-15-3-5-17(22)6-4-15)21-23-19(14-20(27)24-21)25-9-11-28-12-10-25/h1,3-6,14,16,18H,7-13H2,(H,23,24,27)/t16-,18+/m0/s1.
What are the key properties of 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 382.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-ethynyl-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 174077038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).