5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

C12H14BrN3OS — CID 66310239

IUPAC5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2csc(C(C)C)n2)c(=O)c1Br
InChIInChI=1S/C12H14BrN3OS/c1-7(2)11-15-9(5-18-11)4-16-6-14-8(3)10(13)12(16)17/h5-7H,4H2,1-3H3
InChIKeyWABHCKLOZRQXHP-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.94
Rot. Bonds3

About 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one

5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 66310239) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID66310239
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2csc(C(C)C)n2)c(=O)c1Br
InChIInChI=1S/C12H14BrN3OS/c1-7(2)11-15-9(5-18-11)4-16-6-14-8(3)10(13)12(16)17/h5-7H,4H2,1-3H3
InChIKeyWABHCKLOZRQXHP-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-Cyclopropyl-1,3-thiazol-4-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 118740628
5-Bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
CID 75356564
3-[(2-Methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126857674
5-Bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one
CID 47214225
5-Bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
CID 47214288
4-Bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one
CID 56789095
5-Bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
CID 60746945
5-Iodo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
CID 66308218
5-Bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
CID 66308288
3-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one
CID 66308425
5-Bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
CID 66308703
4-[(5-Bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 66308737

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (CID 66310239) is 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is Cc1ncn(Cc2csc(C(C)C)n2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is WABHCKLOZRQXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-7(2)11-15-9(5-18-11)4-16-6-14-8(3)10(13)12(16)17/h5-7H,4H2,1-3H3.
What are the key properties of 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 328.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66310239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).