4aH-pyrimido[5,4-d][2]benzazepin-2-amine

C12H10N4 — CID 90722778

IUPAC4aH-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESNC1=NC2=c3ccccc3=CN=CC2C=N1
InChIInChI=1S/C12H10N4/c13-12-15-7-9-6-14-5-8-3-1-2-4-10(8)11(9)16-12/h1-7,9H,(H2,13,16)
InChIKeyHJTGUNMVSZPVCA-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.37
Rot. Bonds

About 4aH-pyrimido[5,4-d][2]benzazepin-2-amine

4aH-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 90722778) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4aH-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name4aH-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID90722778
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name4aH-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESNC1=NC2=c3ccccc3=CN=CC2C=N1
InChIInChI=1S/C12H10N4/c13-12-15-7-9-6-14-5-8-3-1-2-4-10(8)11(9)16-12/h1-7,9H,(H2,13,16)
InChIKeyHJTGUNMVSZPVCA-UHFFFAOYSA-N
XLogP-0.37
TPSA63.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4aH-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 4aH-pyrimido[5,4-d][2]benzazepin-2-amine (CID 90722778) is 4aH-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 4aH-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 4aH-pyrimido[5,4-d][2]benzazepin-2-amine is NC1=NC2=c3ccccc3=CN=CC2C=N1.
What is the InChIKey of 4aH-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is HJTGUNMVSZPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-12-15-7-9-6-14-5-8-3-1-2-4-10(8)11(9)16-12/h1-7,9H,(H2,13,16).
What are the key properties of 4aH-pyrimido[5,4-d][2]benzazepin-2-amine?
4aH-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 210.24 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 90722778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).