4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one

C16H15BrN4OS — CID 170693817

IUPAC4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one
SMILESCN(C)c1nc(=O)n(-c2cccc(Br)c2)c2nc(C3CC3)sc12
InChIInChI=1S/C16H15BrN4OS/c1-20(2)13-12-14(18-15(23-12)9-6-7-9)21(16(22)19-13)11-5-3-4-10(17)8-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDEXZZNDCPYQQKY-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.55
Rot. Bonds3

About 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one

4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one (PubChem CID 170693817) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one
PubChem CID170693817
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one
SMILESCN(C)c1nc(=O)n(-c2cccc(Br)c2)c2nc(C3CC3)sc12
InChIInChI=1S/C16H15BrN4OS/c1-20(2)13-12-14(18-15(23-12)9-6-7-9)21(16(22)19-13)11-5-3-4-10(17)8-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDEXZZNDCPYQQKY-UHFFFAOYSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one (CID 170693817) is 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one is CN(C)c1nc(=O)n(-c2cccc(Br)c2)c2nc(C3CC3)sc12.
What is the InChIKey of 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one?
The InChIKey is DEXZZNDCPYQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-20(2)13-12-14(18-15(23-12)9-6-7-9)21(16(22)19-13)11-5-3-4-10(17)8-11/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one?
4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one has a molecular weight of 391.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-cyclopropyl-7-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 170693817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).