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

C27H34N4O5 — CID 66548777

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

2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66548777) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 66548777
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: CC1(C)CC1COc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O
• InChI: InChI=1S/C27H34N4O5/c1-27(2)14-19(27)15-36-26-29-23(28)22-24(30-26)35-12-11-31(25(22)34)20-9-7-18(8-10-20)17-5-3-16(4-6-17)13-21(32)33/h7-10,16-17,19H,3-6,11-15H2,1-2H3,(H,32,33)(H2,28,29,30)
• InChIKey: GAKBOTCOVNPNDT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 66548777) is 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is CC1(C)CC1COc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O.

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

The InChIKey is GAKBOTCOVNPNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-27(2)14-19(27)15-36-26-29-23(28)22-24(30-26)35-12-11-31(25(22)34)20-9-7-18(8-10-20)17-5-3-16(4-6-17)13-21(32)33/h7-10,16-17,19H,3-6,11-15H2,1-2H3,(H,32,33)(H2,28,29,30).

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

2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 494.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66548777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).