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

C19H14Cl2N4O2 — CID 53472374

IUPAC4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cl)cc3Cl)cc1)CCO2
InChIInChI=1S/C19H14Cl2N4O2/c20-12-3-6-14(15(21)9-12)11-1-4-13(5-2-11)25-7-8-27-18-16(19(25)26)17(22)23-10-24-18/h1-6,9-10H,7-8H2,(H2,22,23,24)
InChIKeyQDUBGZSEYIQVEI-UHFFFAOYSA-N
MW401.25 g/mol
LogP4.07
Rot. Bonds2

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

4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 53472374) has the molecular formula C19H14Cl2N4O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID53472374
Molecular FormulaC19H14Cl2N4O2
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC Name4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cl)cc3Cl)cc1)CCO2
InChIInChI=1S/C19H14Cl2N4O2/c20-12-3-6-14(15(21)9-12)11-1-4-13(5-2-11)25-7-8-27-18-16(19(25)26)17(22)23-10-24-18/h1-6,9-10H,7-8H2,(H2,22,23,24)
InChIKeyQDUBGZSEYIQVEI-UHFFFAOYSA-N
XLogP4.07
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.07
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-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 53472374) is 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cl)cc3Cl)cc1)CCO2.
What is the InChIKey of 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is QDUBGZSEYIQVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2/c20-12-3-6-14(15(21)9-12)11-1-4-13(5-2-11)25-7-8-27-18-16(19(25)26)17(22)23-10-24-18/h1-6,9-10H,7-8H2,(H2,22,23,24).
What are the key properties of 4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 401.25 g/mol, XLogP of 4.07, 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-(2,4-dichlorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 53472374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).