9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine

C20H17Cl2N3 — CID 13225530

IUPAC9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)N(C)C2
InChIInChI=1S/C20H17Cl2N3/c1-12-23-10-13-11-25(2)20(16-5-3-4-6-18(16)22)17-9-14(21)7-8-15(17)19(13)24-12/h3-10,20H,11H2,1-2H3
InChIKeyXKFMYQMPVIXHLN-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.29
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine

9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine (PubChem CID 13225530) has the molecular formula C20H17Cl2N3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine
PubChem CID13225530
Molecular FormulaC20H17Cl2N3
Molecular Weight370.28 g/mol
Exact Mass369.08
IUPAC Name9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)N(C)C2
InChIInChI=1S/C20H17Cl2N3/c1-12-23-10-13-11-25(2)20(16-5-3-4-6-18(16)22)17-9-14(21)7-8-15(17)19(13)24-12/h3-10,20H,11H2,1-2H3
InChIKeyXKFMYQMPVIXHLN-UHFFFAOYSA-N
XLogP5.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine (CID 13225530) is 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine is Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)N(C)C2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine?
The InChIKey is XKFMYQMPVIXHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3/c1-12-23-10-13-11-25(2)20(16-5-3-4-6-18(16)22)17-9-14(21)7-8-15(17)19(13)24-12/h3-10,20H,11H2,1-2H3.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine?
9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine has a molecular weight of 370.28 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-2,6-dimethyl-5,7-dihydropyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 13225530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).