2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid

C21H25N5O4S — CID 86269939

About 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid

2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 86269939) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
• PubChem CID: 86269939
• Molecular Formula: C21H25N5O4S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.16
• IUPAC Name: 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
• SMILES: CSc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)nc1)C2=O
• InChI: InChI=1S/C21H25N5O4S/c1-31-21-24-18(22)17-19(25-21)30-9-8-26(20(17)29)14-6-7-15(23-11-14)13-4-2-12(3-5-13)10-16(27)28/h6-7,11-13H,2-5,8-10H2,1H3,(H,27,28)(H2,22,24,25)
• InChIKey: LIUOEJCZPYRNMI-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid (CID 86269939) is 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid is CSc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)nc1)C2=O.

What is the InChIKey of 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid?

The InChIKey is LIUOEJCZPYRNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-31-21-24-18(22)17-19(25-21)30-9-8-26(20(17)29)14-6-7-15(23-11-14)13-4-2-12(3-5-13)10-16(27)28/h6-7,11-13H,2-5,8-10H2,1H3,(H,27,28)(H2,22,24,25).

What are the key properties of 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid?

2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 443.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 86269939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).