2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C16H21N5O2S — CID 135100672

IUPAC2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(N2CCCC2)nc(NCCc2nc(C(=O)O)cs2)c1C
InChIInChI=1S/C16H21N5O2S/c1-10-11(2)18-16(21-7-3-4-8-21)20-14(10)17-6-5-13-19-12(9-24-13)15(22)23/h9H,3-8H2,1-2H3,(H,22,23)(H,17,18,20)
InChIKeyBENVCGQXCHNWGU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 135100672) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID135100672
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(N2CCCC2)nc(NCCc2nc(C(=O)O)cs2)c1C
InChIInChI=1S/C16H21N5O2S/c1-10-11(2)18-16(21-7-3-4-8-21)20-14(10)17-6-5-13-19-12(9-24-13)15(22)23/h9H,3-8H2,1-2H3,(H,22,23)(H,17,18,20)
InChIKeyBENVCGQXCHNWGU-UHFFFAOYSA-N
XLogP2.50
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 50971632
5,6-dimethyl-N-prop-2-enyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 134712799
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952
2-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374911
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 115354779
2-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372612
2-[2-[(6-propylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374330
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372798
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106315688
2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79689749

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 135100672) is 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1nc(N2CCCC2)nc(NCCc2nc(C(=O)O)cs2)c1C.
What is the InChIKey of 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BENVCGQXCHNWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10-11(2)18-16(21-7-3-4-8-21)20-14(10)17-6-5-13-19-12(9-24-13)15(22)23/h9H,3-8H2,1-2H3,(H,22,23)(H,17,18,20).
What are the key properties of 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).