2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

C20H25FN4O3 — CID 156749660

IUPAC2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccccc1C[C@H]1[C@@H](F)CCN1c1nc(N2CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C20H25FN4O3/c1-27-17-5-3-2-4-14(17)12-16-15(21)6-7-25(16)20-22-18(13-19(26)23-20)24-8-10-28-11-9-24/h2-5,13,15-16H,6-12H2,1H3,(H,22,23,26)/t15-,16-/m0/s1
InChIKeyLQZIBUJCNFBSLG-HOTGVXAUSA-N
MW388.44 g/mol
LogP1.77
Rot. Bonds5

About 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 156749660) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID156749660
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccccc1C[C@H]1[C@@H](F)CCN1c1nc(N2CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C20H25FN4O3/c1-27-17-5-3-2-4-14(17)12-16-15(21)6-7-25(16)20-22-18(13-19(26)23-20)24-8-10-28-11-9-24/h2-5,13,15-16H,6-12H2,1H3,(H,22,23,26)/t15-,16-/m0/s1
InChIKeyLQZIBUJCNFBSLG-HOTGVXAUSA-N
XLogP1.77
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (CID 156749660) is 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is COc1ccccc1C[C@H]1[C@@H](F)CCN1c1nc(N2CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is LQZIBUJCNFBSLG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-27-17-5-3-2-4-14(17)12-16-15(21)6-7-25(16)20-22-18(13-19(26)23-20)24-8-10-28-11-9-24/h2-5,13,15-16H,6-12H2,1H3,(H,22,23,26)/t15-,16-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 388.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-fluoro-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 156749660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).