2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide

C12H13BrClN5O2S — CID 130419511

IUPAC2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCOc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1Br
InChIInChI=1S/C12H13BrClN5O2S/c1-12(2,9(15)20)10-17-6(14)8(22-10)19-11-16-4-5(13)7(18-11)21-3/h4H,1-3H3,(H2,15,20)(H,16,18,19)
InChIKeyCCQAPWOKWGQJRK-UHFFFAOYSA-N
MW406.69 g/mol
LogP2.86
Rot. Bonds5

About 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide

2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 130419511) has the molecular formula C12H13BrClN5O2S and a molecular weight of 406.69 g/mol. Its IUPAC name is 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID130419511
Molecular FormulaC12H13BrClN5O2S
Molecular Weight406.69 g/mol
Exact Mass404.97
IUPAC Name2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCOc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1Br
InChIInChI=1S/C12H13BrClN5O2S/c1-12(2,9(15)20)10-17-6(14)8(22-10)19-11-16-4-5(13)7(18-11)21-3/h4H,1-3H3,(H2,15,20)(H,16,18,19)
InChIKeyCCQAPWOKWGQJRK-UHFFFAOYSA-N
XLogP2.86
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.69
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide (CID 130419511) is 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide is COc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1Br.
What is the InChIKey of 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is CCQAPWOKWGQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN5O2S/c1-12(2,9(15)20)10-17-6(14)8(22-10)19-11-16-4-5(13)7(18-11)21-3/h4H,1-3H3,(H2,15,20)(H,16,18,19).
What are the key properties of 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 406.69 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 130419511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).