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

C26H35N5O4 — CID 86267281

IUPAC2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
SMILESCCCCCCc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)nc1)C2=O
InChIInChI=1S/C26H35N5O4/c1-2-3-4-5-6-21-29-24(27)23-25(30-21)35-14-13-31(26(23)34)19-11-12-20(28-16-19)18-9-7-17(8-10-18)15-22(32)33/h11-12,16-18H,2-10,13-15H2,1H3,(H,32,33)(H2,27,29,30)
InChIKeyLQHLGABSMGCWHR-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.36
Rot. Bonds9

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

2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 86267281) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
PubChem CID86267281
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
SMILESCCCCCCc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)nc1)C2=O
InChIInChI=1S/C26H35N5O4/c1-2-3-4-5-6-21-29-24(27)23-25(30-21)35-14-13-31(26(23)34)19-11-12-20(28-16-19)18-9-7-17(8-10-18)15-22(32)33/h11-12,16-18H,2-10,13-15H2,1H3,(H,32,33)(H2,27,29,30)
InChIKeyLQHLGABSMGCWHR-UHFFFAOYSA-N
XLogP4.36
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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
2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid
CID 123557090
2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid
CID 90433135
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
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-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-(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-[(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-(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-[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-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71557509
2-[4-[4-(4-methoxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 71770540

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-amino-2-hexyl-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-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid (CID 86267281) is 2-[4-[5-(4-amino-2-hexyl-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-hexyl-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-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid is CCCCCCc1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)nc1)C2=O.
What is the InChIKey of 2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid?
The InChIKey is LQHLGABSMGCWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-2-3-4-5-6-21-29-24(27)23-25(30-21)35-14-13-31(26(23)34)19-11-12-20(28-16-19)18-9-7-17(8-10-18)15-22(32)33/h11-12,16-18H,2-10,13-15H2,1H3,(H,32,33)(H2,27,29,30).
What are the key properties of 2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid?
2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 481.60 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-amino-2-hexyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 86267281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).