5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one

C14H16BrN3O — CID 66310749

IUPAC5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one
SMILESCc1ccc(NCCn2c(C)ncc(Br)c2=O)cc1
InChIInChI=1S/C14H16BrN3O/c1-10-3-5-12(6-4-10)16-7-8-18-11(2)17-9-13(15)14(18)19/h3-6,9,16H,7-8H2,1-2H3
InChIKeyZNTSOCPEGRXDML-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.73
Rot. Bonds4

About 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one

5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one (PubChem CID 66310749) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one
PubChem CID66310749
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one
SMILESCc1ccc(NCCn2c(C)ncc(Br)c2=O)cc1
InChIInChI=1S/C14H16BrN3O/c1-10-3-5-12(6-4-10)16-7-8-18-11(2)17-9-13(15)14(18)19/h3-6,9,16H,7-8H2,1-2H3
InChIKeyZNTSOCPEGRXDML-UHFFFAOYSA-N
XLogP2.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one (CID 66310749) is 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one is Cc1ccc(NCCn2c(C)ncc(Br)c2=O)cc1.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one?
The InChIKey is ZNTSOCPEGRXDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-3-5-12(6-4-10)16-7-8-18-11(2)17-9-13(15)14(18)19/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one has a molecular weight of 322.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).