5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C21H22N4O5S — CID 135434545

IUPAC5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)CNC(C(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H22N4O5S/c1-11(2)10-22-14(12-6-4-3-5-7-12)19(27)23-13-8-9-31-17(13)18-24-15(21(29)30)16(26)20(28)25-18/h3-9,11,14,22,26H,10H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,28)
InChIKeyNHVLDMNJDSMMCE-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.83
Rot. Bonds8

About 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434545) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434545
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)CNC(C(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H22N4O5S/c1-11(2)10-22-14(12-6-4-3-5-7-12)19(27)23-13-8-9-31-17(13)18-24-15(21(29)30)16(26)20(28)25-18/h3-9,11,14,22,26H,10H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,28)
InChIKeyNHVLDMNJDSMMCE-UHFFFAOYSA-N
XLogP2.83
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434510
5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434447
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434456
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
5-hydroxy-6-oxo-2-[3-(piperidine-1-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434562
5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434436
5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434597
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
CID 136647639
2-[3-(cyclopentyloxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434486
2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride
CID 135466456

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434545) is 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CC(C)CNC(C(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is NHVLDMNJDSMMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-11(2)10-22-14(12-6-4-3-5-7-12)19(27)23-13-8-9-31-17(13)18-24-15(21(29)30)16(26)20(28)25-18/h3-9,11,14,22,26H,10H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,28).
What are the key properties of 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).