9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C18H12Cl2N4 — CID 13225505

IUPAC9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H12Cl2N4/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)22-8-10-9-23-18(21)24-16(10)12/h1-7,9H,8H2,(H2,21,23,24)
InChIKeyDEGASONJFRAOIK-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.38
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 13225505) has the molecular formula C18H12Cl2N4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID13225505
Molecular FormulaC18H12Cl2N4
Molecular Weight355.23 g/mol
Exact Mass354.04
IUPAC Name9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H12Cl2N4/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)22-8-10-9-23-18(21)24-16(10)12/h1-7,9H,8H2,(H2,21,23,24)
InChIKeyDEGASONJFRAOIK-UHFFFAOYSA-N
XLogP4.38
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 13225505) is 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is DEGASONJFRAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)22-8-10-9-23-18(21)24-16(10)12/h1-7,9H,8H2,(H2,21,23,24).
What are the key properties of 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 355.23 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 13225505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).