7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H16BrN3OS — CID 166376619

IUPAC7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN(C)Cc3ccc(Br)cc3)nc2s1
InChIInChI=1S/C16H16BrN3OS/c1-11-8-20-15(21)7-14(18-16(20)22-11)10-19(2)9-12-3-5-13(17)6-4-12/h3-8H,9-10H2,1-2H3
InChIKeyRXELCTCPMGBWBT-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.46
Rot. Bonds4

About 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 166376619) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID166376619
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN(C)Cc3ccc(Br)cc3)nc2s1
InChIInChI=1S/C16H16BrN3OS/c1-11-8-20-15(21)7-14(18-16(20)22-11)10-19(2)9-12-3-5-13(17)6-4-12/h3-8H,9-10H2,1-2H3
InChIKeyRXELCTCPMGBWBT-UHFFFAOYSA-N
XLogP3.46
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 166376619) is 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cn2c(=O)cc(CN(C)Cc3ccc(Br)cc3)nc2s1.
What is the InChIKey of 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RXELCTCPMGBWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-11-8-20-15(21)7-14(18-16(20)22-11)10-19(2)9-12-3-5-13(17)6-4-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 378.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-bromophenyl)methyl-methylamino]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 166376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).