[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium

C21H26F2N7OS+ — CID 123330099

IUPAC[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
SMILESCNC1C([N+](C)(C)c2ncc(C(N)=O)c(Nc3ccc4scnc4c3)n2)CCCC1(F)F
InChIInChI=1S/C21H25F2N7OS/c1-25-17-15(5-4-8-21(17,22)23)30(2,3)20-26-10-13(18(24)31)19(29-20)28-12-6-7-16-14(9-12)27-11-32-16/h6-7,9-11,15,17,25H,4-5,8H2,1-3H3,(H2-,24,26,28,29,31)/p+1
InChIKeyLDJYZRLLHFEZKW-UHFFFAOYSA-O
MW462.55 g/mol
LogP3.27
Rot. Bonds6

About [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium

[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium (PubChem CID 123330099) has the molecular formula C21H26F2N7OS+ and a molecular weight of 462.55 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
PubChem CID123330099
Molecular FormulaC21H26F2N7OS+
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
SMILESCNC1C([N+](C)(C)c2ncc(C(N)=O)c(Nc3ccc4scnc4c3)n2)CCCC1(F)F
InChIInChI=1S/C21H25F2N7OS/c1-25-17-15(5-4-8-21(17,22)23)30(2,3)20-26-10-13(18(24)31)19(29-20)28-12-6-7-16-14(9-12)27-11-32-16/h6-7,9-11,15,17,25H,4-5,8H2,1-3H3,(H2-,24,26,28,29,31)/p+1
InChIKeyLDJYZRLLHFEZKW-UHFFFAOYSA-O
XLogP3.27
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 59199867
[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
CID 123473019
2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192405
6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 129192227
2-(3-chloroanilino)-6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192978
2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide
CID 123739081
6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide
CID 123490683
[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 163913054
[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
CID 123145499
(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium
CID 123760565
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71576960
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
The IUPAC name of [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium (CID 123330099) is [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium.
What is the SMILES notation for [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
The canonical SMILES for [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium is CNC1C([N+](C)(C)c2ncc(C(N)=O)c(Nc3ccc4scnc4c3)n2)CCCC1(F)F.
What is the InChIKey of [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
The InChIKey is LDJYZRLLHFEZKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F2N7OS/c1-25-17-15(5-4-8-21(17,22)23)30(2,3)20-26-10-13(18(24)31)19(29-20)28-12-6-7-16-14(9-12)27-11-32-16/h6-7,9-11,15,17,25H,4-5,8H2,1-3H3,(H2-,24,26,28,29,31)/p+1.
What are the key properties of [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium has a molecular weight of 462.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium is sourced from PubChem (CID 123330099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).