ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate

C26H25FN4O5 — CID 58686291

About ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate

ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58686291) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 58686291
• Molecular Formula: C26H25FN4O5
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.18
• IUPAC Name: ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
• InChI: InChI=1S/C26H25FN4O5/c1-3-36-26(35)16-5-6-18-17(9-16)10-22(32)23(18)31-25(34)21-11-20(29-13-30-21)24(33)28-12-15-4-7-19(27)14(2)8-15/h4-9,11,13,22-23,32H,3,10,12H2,1-2H3,(H,28,33)(H,31,34)/t22-,23+/m0/s1
• InChIKey: QMTMWEWCLVBKKJ-XZOQPEGZSA-N
• XLogP: 2.42
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (CID 58686291) is ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.

What is the InChIKey of ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is QMTMWEWCLVBKKJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-3-36-26(35)16-5-6-18-17(9-16)10-22(32)23(18)31-25(34)21-11-20(29-13-30-21)24(33)28-12-15-4-7-19(27)14(2)8-15/h4-9,11,13,22-23,32H,3,10,12H2,1-2H3,(H,28,33)(H,31,34)/t22-,23+/m0/s1.

What are the key properties of ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?

ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58686291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).