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

C13H16BrClN6OS — CID 130419510

IUPAC2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCCNc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1Br
InChIInChI=1S/C13H16BrClN6OS/c1-4-17-8-6(14)5-18-12(20-8)21-9-7(15)19-11(23-9)13(2,3)10(16)22/h5H,4H2,1-3H3,(H2,16,22)(H2,17,18,20,21)
InChIKeyXFUZZSJOEPOQHK-UHFFFAOYSA-N
MW419.74 g/mol
LogP3.29
Rot. Bonds6

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

2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 130419510) has the molecular formula C13H16BrClN6OS and a molecular weight of 419.74 g/mol. Its IUPAC name is 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID130419510
Molecular FormulaC13H16BrClN6OS
Molecular Weight419.74 g/mol
Exact Mass418.00
IUPAC Name2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCCNc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1Br
InChIInChI=1S/C13H16BrClN6OS/c1-4-17-8-6(14)5-18-12(20-8)21-9-7(15)19-11(23-9)13(2,3)10(16)22/h5H,4H2,1-3H3,(H2,16,22)(H2,17,18,20,21)
InChIKeyXFUZZSJOEPOQHK-UHFFFAOYSA-N
XLogP3.29
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419508
2-[4-Chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419509
2-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419714
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167
2-[5-[(5-Bromo-4-methoxypyrimidin-2-yl)amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419511
2-[5-[[5-Bromo-4-(cyclopropylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419512
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-methylsulfanylpropanamide
CID 118944505
(3S)-3-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one
CID 141646486
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 141646487

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide (CID 130419510) is 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide is CCNc1nc(Nc2sc(C(C)(C)C(N)=O)nc2Cl)ncc1Br.
What is the InChIKey of 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is XFUZZSJOEPOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN6OS/c1-4-17-8-6(14)5-18-12(20-8)21-9-7(15)19-11(23-9)13(2,3)10(16)22/h5H,4H2,1-3H3,(H2,16,22)(H2,17,18,20,21).
What are the key properties of 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide?
2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 419.74 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-bromo-4-(ethylamino)pyrimidin-2-yl]amino]-4-chloro-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 130419510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).