6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione

C20H19N7O3S2 — CID 24522385

IUPAC6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnnn2Cc2cccs2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H19N7O3S2/c1-25-18(29)16(17(21)26(20(25)30)10-13-6-3-2-4-7-13)15(28)12-32-19-22-23-24-27(19)11-14-8-5-9-31-14/h2-9H,10-12,21H2,1H3
InChIKeyOLQOYZIEMFEWEE-UHFFFAOYSA-N
MW469.55 g/mol
LogP1.25
Rot. Bonds8

About 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 24522385) has the molecular formula C20H19N7O3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID24522385
Molecular FormulaC20H19N7O3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnnn2Cc2cccs2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H19N7O3S2/c1-25-18(29)16(17(21)26(20(25)30)10-13-6-3-2-4-7-13)15(28)12-32-19-22-23-24-27(19)11-14-8-5-9-31-14/h2-9H,10-12,21H2,1H3
InChIKeyOLQOYZIEMFEWEE-UHFFFAOYSA-N
XLogP1.25
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

6-amino-1-benzyl-3-methyl-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 2467925
6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 24522781
6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 4797268
6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 16511436
6-amino-5-[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 24523317
6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 4554531
6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 2504021
1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987883
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 16586152
6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 16534766
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873
6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 30120329

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 24522385) is 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CSc2nnnn2Cc2cccs2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is OLQOYZIEMFEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S2/c1-25-18(29)16(17(21)26(20(25)30)10-13-6-3-2-4-7-13)15(28)12-32-19-22-23-24-27(19)11-14-8-5-9-31-14/h2-9H,10-12,21H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 469.55 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24522385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).