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

C21H23N5O2 — CID 25147516

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C21H23N5O2/c22-10-9-14-1-3-15(4-2-14)16-5-7-17(8-6-16)26-11-12-28-20-18(21(26)27)19(23)24-13-25-20/h5-8,13-15H,1-4,9,11-12H2,(H2,23,24,25)
InChIKeySWUYRFGFZDOBPZ-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.29
Rot. Bonds3

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

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile (PubChem CID 25147516) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile
PubChem CID25147516
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C21H23N5O2/c22-10-9-14-1-3-15(4-2-14)16-5-7-17(8-6-16)26-11-12-28-20-18(21(26)27)19(23)24-13-25-20/h5-8,13-15H,1-4,9,11-12H2,(H2,23,24,25)
InChIKeySWUYRFGFZDOBPZ-UHFFFAOYSA-N
XLogP3.29
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile (CID 25147516) is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile is N#CCC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile?
The InChIKey is SWUYRFGFZDOBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-10-9-14-1-3-15(4-2-14)16-5-7-17(8-6-16)26-11-12-28-20-18(21(26)27)19(23)24-13-25-20/h5-8,13-15H,1-4,9,11-12H2,(H2,23,24,25).
What are the key properties of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile has a molecular weight of 377.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 25147516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).