1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea

C23H21F3N6O4 — CID 58182632

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea (PubChem CID 58182632) has the molecular formula C23H21F3N6O4 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea
• PubChem CID: 58182632
• Molecular Formula: C23H21F3N6O4
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.16
• IUPAC Name: 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea
• SMILES: Cc1ccc(NC(=O)Nc2cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on2)cc1C(F)(F)F
• InChI: InChI=1S/C23H21F3N6O4/c1-11-3-4-13(8-15(11)23(24,25)26)29-22(35)30-18-9-17(36-32-18)12(2)7-16(33)20-14-5-6-19(34)31-21(14)28-10-27-20/h3-4,8-10,12H,5-7H2,1-2H3,(H,27,28,31,34)(H2,29,30,32,35)/t12-/m0/s1
• InChIKey: AFACAMLXBCQDPT-LBPRGKRZSA-N
• XLogP: 4.70
• TPSA: 139.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea?

The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea (CID 58182632) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea.

What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea?

The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea is Cc1ccc(NC(=O)Nc2cc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)on2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea?

The InChIKey is AFACAMLXBCQDPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F3N6O4/c1-11-3-4-13(8-15(11)23(24,25)26)29-22(35)30-18-9-17(36-32-18)12(2)7-16(33)20-14-5-6-19(34)31-21(14)28-10-27-20/h3-4,8-10,12H,5-7H2,1-2H3,(H,27,28,31,34)(H2,29,30,32,35)/t12-/m0/s1.

What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea?

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea has a molecular weight of 502.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[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]urea is sourced from PubChem (CID 58182632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).