9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine

C19H14ClN3 — CID 13225498

IUPAC9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H14ClN3/c1-12-21-10-14-11-22-18(13-5-3-2-4-6-13)17-9-15(20)7-8-16(17)19(14)23-12/h2-10H,11H2,1H3
InChIKeyBNWDIKVSHIZKDH-UHFFFAOYSA-N
MW319.80 g/mol
LogP4.46
Rot. Bonds1

About 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 13225498) has the molecular formula C19H14ClN3 and a molecular weight of 319.80 g/mol. Its IUPAC name is 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID13225498
Molecular FormulaC19H14ClN3
Molecular Weight319.80 g/mol
Exact Mass319.09
IUPAC Name9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
SMILESCc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H14ClN3/c1-12-21-10-14-11-22-18(13-5-3-2-4-6-13)17-9-15(20)7-8-16(17)19(14)23-12/h2-10H,11H2,1H3
InChIKeyBNWDIKVSHIZKDH-UHFFFAOYSA-N
XLogP4.46
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine (CID 13225498) is 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine is Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is BNWDIKVSHIZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3/c1-12-21-10-14-11-22-18(13-5-3-2-4-6-13)17-9-15(20)7-8-16(17)19(14)23-12/h2-10H,11H2,1H3.
What are the key properties of 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 319.80 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 13225498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).