ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate

C17H17N5O3S — CID 22394129

IUPACethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(=S=O)c2nc3ccccc3[nH]2)nc1N(C)C
InChIInChI=1S/C17H17N5O3S/c1-4-25-17(23)10-9-18-14(21-16(10)22(2)3)13(26-24)15-19-11-7-5-6-8-12(11)20-15/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyJZPGTUHYYRVTKS-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.38
Rot. Bonds5

About ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate

ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate (PubChem CID 22394129) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate
PubChem CID22394129
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Nameethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(=S=O)c2nc3ccccc3[nH]2)nc1N(C)C
InChIInChI=1S/C17H17N5O3S/c1-4-25-17(23)10-9-18-14(21-16(10)22(2)3)13(26-24)15-19-11-7-5-6-8-12(11)20-15/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyJZPGTUHYYRVTKS-UHFFFAOYSA-N
XLogP1.38
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(dimethylamino)-2-pyrrol-1-ylpyrimidine-5-carboxylate
CID 59517817
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
CID 10337843
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
ethyl 4-(dimethylamino)-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517799
ethyl 4-amino-2-[2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 135775931
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
ethyl 5-(1H-benzimidazol-2-ylamino)-1-phenylpyrazole-4-carboxylate
CID 108775865
ethyl 2-methyl-4-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxylate
CID 67099878
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate (CID 22394129) is ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(=S=O)c2nc3ccccc3[nH]2)nc1N(C)C.
What is the InChIKey of ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
The InChIKey is JZPGTUHYYRVTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-4-25-17(23)10-9-18-14(21-16(10)22(2)3)13(26-24)15-19-11-7-5-6-8-12(11)20-15/h5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1H-benzimidazol-2-yl(sulfinyl)methyl]-4-(dimethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 22394129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).