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

C22H22FN5O3 — CID 11531915

IUPACN-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)c1
InChIInChI=1S/C22H22FN5O3/c1-14(29)25-16-5-3-4-15(10-16)20-13-28(8-9-31-20)22-26-19(11-21(30)27(22)2)17-6-7-24-12-18(17)23/h3-7,10-12,20H,8-9,13H2,1-2H3,(H,25,29)/t20-/m1/s1
InChIKeyNAKQANKALBCSRB-HXUWFJFHSA-N
MW423.45 g/mol
LogP2.52
Rot. Bonds4

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

N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide (PubChem CID 11531915) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide
PubChem CID11531915
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC NameN-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)c1
InChIInChI=1S/C22H22FN5O3/c1-14(29)25-16-5-3-4-15(10-16)20-13-28(8-9-31-20)22-26-19(11-21(30)27(22)2)17-6-7-24-12-18(17)23/h3-7,10-12,20H,8-9,13H2,1-2H3,(H,25,29)/t20-/m1/s1
InChIKeyNAKQANKALBCSRB-HXUWFJFHSA-N
XLogP2.52
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide (CID 11531915) is N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)c1.
What is the InChIKey of N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide?
The InChIKey is NAKQANKALBCSRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-14(29)25-16-5-3-4-15(10-16)20-13-28(8-9-31-20)22-26-19(11-21(30)27(22)2)17-6-7-24-12-18(17)23/h3-7,10-12,20H,8-9,13H2,1-2H3,(H,25,29)/t20-/m1/s1.
What are the key properties of N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide?
N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide has a molecular weight of 423.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]acetamide is sourced from PubChem (CID 11531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).