methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C26H23N5O6 — CID 71123365

About methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 71123365) has the molecular formula C26H23N5O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 71123365
• Molecular Formula: C26H23N5O6
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.16
• IUPAC Name: methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(NC(=O)Cc2ccc3c(c2)NC(=O)CO3)ncn1
• InChI: InChI=1S/C26H23N5O6/c1-36-26(35)16-3-5-17-15(10-16)4-6-18(17)30-25(34)20-11-22(28-13-27-20)31-23(32)9-14-2-7-21-19(8-14)29-24(33)12-37-21/h2-3,5,7-8,10-11,13,18H,4,6,9,12H2,1H3,(H,29,33)(H,30,34)(H,27,28,31,32)/t18-/m0/s1
• InChIKey: JPZLOILXMLBTPG-SFHVURJKSA-N
• XLogP: 2.19
• TPSA: 148.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 71123365) is methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(NC(=O)Cc2ccc3c(c2)NC(=O)CO3)ncn1.

What is the InChIKey of methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is JPZLOILXMLBTPG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23N5O6/c1-36-26(35)16-3-5-17-15(10-16)4-6-18(17)30-25(34)20-11-22(28-13-27-20)31-23(32)9-14-2-7-21-19(8-14)29-24(33)12-37-21/h2-3,5,7-8,10-11,13,18H,4,6,9,12H2,1H3,(H,29,33)(H,30,34)(H,27,28,31,32)/t18-/m0/s1.

What are the key properties of methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 501.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 71123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).