4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H17ClN4O2 — CID 90668346

IUPAC4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClN4O2/c1-12-2-7-15(16(21)10-12)13-3-5-14(6-4-13)25-8-9-27-19-17(20(25)26)18(22)23-11-24-19/h2-7,10-11H,8-9H2,1H3,(H2,22,23,24)
InChIKeyDWNNDINVVSFFKP-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.73
Rot. Bonds2

About 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 90668346) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID90668346
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClN4O2/c1-12-2-7-15(16(21)10-12)13-3-5-14(6-4-13)25-8-9-27-19-17(20(25)26)18(22)23-11-24-19/h2-7,10-11H,8-9H2,1H3,(H2,22,23,24)
InChIKeyDWNNDINVVSFFKP-UHFFFAOYSA-N
XLogP3.73
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 90668346) is 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1.
What is the InChIKey of 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is DWNNDINVVSFFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-2-7-15(16(21)10-12)13-3-5-14(6-4-13)25-8-9-27-19-17(20(25)26)18(22)23-11-24-19/h2-7,10-11H,8-9H2,1H3,(H2,22,23,24).
What are the key properties of 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 380.84 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-(2-chloro-4-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 90668346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).