N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine

C18H13N3O — CID 102156090

IUPACN-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine
SMILESC1=Cc2c(Nc3ccccc3)ncnc2Oc2ccccc21
InChIInChI=1S/C18H13N3O/c1-2-7-14(8-3-1)21-17-15-11-10-13-6-4-5-9-16(13)22-18(15)20-12-19-17/h1-12H,(H,19,20,21)
InChIKeyXGNJNWNSOVTNHA-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.50
Rot. Bonds2

About N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine

N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine (PubChem CID 102156090) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine
PubChem CID102156090
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC NameN-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine
SMILESC1=Cc2c(Nc3ccccc3)ncnc2Oc2ccccc21
InChIInChI=1S/C18H13N3O/c1-2-7-14(8-3-1)21-17-15-11-10-13-6-4-5-9-16(13)22-18(15)20-12-19-17/h1-12H,(H,19,20,21)
InChIKeyXGNJNWNSOVTNHA-UHFFFAOYSA-N
XLogP4.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine (CID 102156090) is N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine is C1=Cc2c(Nc3ccccc3)ncnc2Oc2ccccc21.
What is the InChIKey of N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
The InChIKey is XGNJNWNSOVTNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-2-7-14(8-3-1)21-17-15-11-10-13-6-4-5-9-16(13)22-18(15)20-12-19-17/h1-12H,(H,19,20,21).
What are the key properties of N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine has a molecular weight of 287.32 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-[1]benzoxepino[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 102156090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).