(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium

C19H23N8O2S+ — CID 123701423

IUPAC(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium
SMILESCCC(C(N)=O)[N+](C)(C)c1ncc(C(N)=O)c(Nc2ccc(-c3cnns3)cc2)n1
InChIInChI=1S/C19H22N8O2S/c1-4-14(17(21)29)27(2,3)19-22-9-13(16(20)28)18(25-19)24-12-7-5-11(6-8-12)15-10-23-26-30-15/h5-10,14H,4H2,1-3H3,(H4-,20,21,22,24,25,26,28,29)/p+1
InChIKeyCLWFEZIAAALMHE-UHFFFAOYSA-O
MW427.51 g/mol
LogP1.67
Rot. Bonds8

About (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium

(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium (PubChem CID 123701423) has the molecular formula C19H23N8O2S+ and a molecular weight of 427.51 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium
PubChem CID123701423
Molecular FormulaC19H23N8O2S+
Molecular Weight427.51 g/mol
Exact Mass427.17
IUPAC Name(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium
SMILESCCC(C(N)=O)[N+](C)(C)c1ncc(C(N)=O)c(Nc2ccc(-c3cnns3)cc2)n1
InChIInChI=1S/C19H22N8O2S/c1-4-14(17(21)29)27(2,3)19-22-9-13(16(20)28)18(25-19)24-12-7-5-11(6-8-12)15-10-23-26-30-15/h5-10,14H,4H2,1-3H3,(H4-,20,21,22,24,25,26,28,29)/p+1
InChIKeyCLWFEZIAAALMHE-UHFFFAOYSA-O
XLogP1.67
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium
CID 123760565
2-[[(2S)-2-aminopropyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 59199697
2-(2-aminopropylamino)-4-(4-methylanilino)pyrimidine-5-carboxamide
CID 78119144
4-(1,3-benzothiazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 59199867
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide
CID 46186160
6-[[(2R)-1-aminobutan-2-yl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67509066
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-[[(2R)-1-carbamoyl-2-propan-2-ylcyclopropyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 143890345
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038
6-(4-aminohexan-3-ylamino)-5-fluoro-2-[(1-methylindazol-5-yl)amino]pyridine-3-carboxamide
CID 135305660
[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
CID 123330099

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium?
The IUPAC name of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium (CID 123701423) is (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium?
The canonical SMILES for (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium is CCC(C(N)=O)[N+](C)(C)c1ncc(C(N)=O)c(Nc2ccc(-c3cnns3)cc2)n1.
What is the InChIKey of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium?
The InChIKey is CLWFEZIAAALMHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N8O2S/c1-4-14(17(21)29)27(2,3)19-22-9-13(16(20)28)18(25-19)24-12-7-5-11(6-8-12)15-10-23-26-30-15/h5-10,14H,4H2,1-3H3,(H4-,20,21,22,24,25,26,28,29)/p+1.
What are the key properties of (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium?
(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium has a molecular weight of 427.51 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-[4-(thiadiazol-5-yl)anilino]pyrimidin-2-yl]-dimethylazanium is sourced from PubChem (CID 123701423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).