methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate

C22H22FN5O4 — CID 11503063

IUPACmethyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C22H22FN5O4/c1-27-20(29)11-18(16-7-8-24-12-17(16)23)26-21(27)28-9-10-32-19(13-28)14-3-5-15(6-4-14)25-22(30)31-2/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,25,30)/t19-/m1/s1
InChIKeyBLXUADBSXILJSE-LJQANCHMSA-N
MW439.45 g/mol
LogP2.74
Rot. Bonds4

About methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate

methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate (PubChem CID 11503063) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate
PubChem CID11503063
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Namemethyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C22H22FN5O4/c1-27-20(29)11-18(16-7-8-24-12-17(16)23)26-21(27)28-9-10-32-19(13-28)14-3-5-15(6-4-14)25-22(30)31-2/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,25,30)/t19-/m1/s1
InChIKeyBLXUADBSXILJSE-LJQANCHMSA-N
XLogP2.74
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate (CID 11503063) is methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate is COC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1.
What is the InChIKey of methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate?
The InChIKey is BLXUADBSXILJSE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-27-20(29)11-18(16-7-8-24-12-17(16)23)26-21(27)28-9-10-32-19(13-28)14-3-5-15(6-4-14)25-22(30)31-2/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,25,30)/t19-/m1/s1.
What are the key properties of methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate?
methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate has a molecular weight of 439.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]carbamate is sourced from PubChem (CID 11503063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).