N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine

C19H17BrN4O2S — CID 11619195

IUPACN-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine
SMILESCOc1cc2c(cc1OC)Sc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIInChI=1S/C19H17BrN4O2S/c1-25-14-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-16(11)8-15(14)26-2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)
InChIKeyZWXBOUXHSQCYIY-UHFFFAOYSA-N
MW445.34 g/mol
LogP5.08
Rot. Bonds4

About N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine

N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine (PubChem CID 11619195) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine
PubChem CID11619195
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC NameN-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine
SMILESCOc1cc2c(cc1OC)Sc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIInChI=1S/C19H17BrN4O2S/c1-25-14-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-16(11)8-15(14)26-2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)
InChIKeyZWXBOUXHSQCYIY-UHFFFAOYSA-N
XLogP5.08
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine (CID 11619195) is N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine is COc1cc2c(cc1OC)Sc1ncnc(Nc3cccc(Br)c3)c1NC2.
What is the InChIKey of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine?
The InChIKey is ZWXBOUXHSQCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-25-14-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-16(11)8-15(14)26-2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24).
What are the key properties of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine?
N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine has a molecular weight of 445.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine is sourced from PubChem (CID 11619195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).