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

C23H25FN6O3 — CID 11583282

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

3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea (PubChem CID 11583282) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea
• PubChem CID: 11583282
• Molecular Formula: C23H25FN6O3
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.20
• IUPAC Name: 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
• InChI: InChI=1S/C23H25FN6O3/c1-28(2)23(32)26-16-6-4-15(5-7-16)20-14-30(10-11-33-20)22-27-19(12-21(31)29(22)3)17-8-9-25-13-18(17)24/h4-9,12-13,20H,10-11,14H2,1-3H3,(H,26,32)/t20-/m1/s1
• InChIKey: XERFHMUPSXHIRE-HXUWFJFHSA-N
• XLogP: 2.65
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea (CID 11583282) is 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1.

What is the InChIKey of 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea?

The InChIKey is XERFHMUPSXHIRE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-28(2)23(32)26-16-6-4-15(5-7-16)20-14-30(10-11-33-20)22-27-19(12-21(31)29(22)3)17-8-9-25-13-18(17)24/h4-9,12-13,20H,10-11,14H2,1-3H3,(H,26,32)/t20-/m1/s1.

What are the key properties of 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea?

3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea has a molecular weight of 452.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 11583282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).