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

C26H34N4O5 — CID 66546649

IUPAC2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCCC(C)COc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O
InChIInChI=1S/C26H34N4O5/c1-3-16(2)15-35-26-28-23(27)22-24(29-26)34-13-12-30(25(22)33)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-21(31)32/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,31,32)(H2,27,28,29)
InChIKeyREEPBKXSMXOCSY-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.27
Rot. Bonds8

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

2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66546649) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID66546649
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCCC(C)COc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O
InChIInChI=1S/C26H34N4O5/c1-3-16(2)15-35-26-28-23(27)22-24(29-26)34-13-12-30(25(22)33)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-21(31)32/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,31,32)(H2,27,28,29)
InChIKeyREEPBKXSMXOCSY-UHFFFAOYSA-N
XLogP4.27
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66548048
2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546088
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
2-[4-[4-[4-amino-2-(3-bicyclo[3.1.0]hexanylmethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546282
2-[4-[4-[4-amino-2-(2-cyclopentylethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546279
2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 66546092
2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546093
2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71558608
2-[4-[4-(4-methoxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 71770540
methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
CID 91041190
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-amino-2-(2-methylbutoxy)-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-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 66546649) is 2-[4-[4-[4-amino-2-(2-methylbutoxy)-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-methylbutoxy)-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-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is CCC(C)COc1nc(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-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is REEPBKXSMXOCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-3-16(2)15-35-26-28-23(27)22-24(29-26)34-13-12-30(25(22)33)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-21(31)32/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,31,32)(H2,27,28,29).
What are the key properties of 2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 4.27, 8 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-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66546649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).