3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide

C22H21N5O5 — CID 58182629

About 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide

3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide (PubChem CID 58182629) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide
• PubChem CID: 58182629
• Molecular Formula: C22H21N5O5
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.15
• IUPAC Name: 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on2)c1
• InChI: InChI=1S/C22H21N5O5/c1-12(8-16(28)20-15-6-7-19(29)26-21(15)24-11-23-20)17-10-18(27-32-17)25-22(30)13-4-3-5-14(9-13)31-2/h3-5,9-12H,6-8H2,1-2H3,(H,25,27,30)(H,23,24,26,29)/t12-/m0/s1
• InChIKey: SYQLKOMMKAHVIY-LBPRGKRZSA-N
• XLogP: 2.99
• TPSA: 136.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide?

The IUPAC name of 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide (CID 58182629) is 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide.

What is the SMILES notation for 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide?

The canonical SMILES for 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide is COc1cccc(C(=O)Nc2cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on2)c1.

What is the InChIKey of 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide?

The InChIKey is SYQLKOMMKAHVIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-12(8-16(28)20-15-6-7-19(29)26-21(15)24-11-23-20)17-10-18(27-32-17)25-22(30)13-4-3-5-14(9-13)31-2/h3-5,9-12H,6-8H2,1-2H3,(H,25,27,30)(H,23,24,26,29)/t12-/m0/s1.

What are the key properties of 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide?

3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 435.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 58182629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).