6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione

C20H23N7O3S — CID 24522781

IUPAC6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnnn2C2CCCC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H23N7O3S/c1-25-18(29)16(17(21)26(20(25)30)11-13-7-3-2-4-8-13)15(28)12-31-19-22-23-24-27(19)14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-12,21H2,1H3
InChIKeyBIDIVWGCUJQLHG-UHFFFAOYSA-N
MW441.52 g/mol
LogP1.25
Rot. Bonds7

About 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 24522781) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
PubChem CID24522781
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnnn2C2CCCC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H23N7O3S/c1-25-18(29)16(17(21)26(20(25)30)11-13-7-3-2-4-8-13)15(28)12-31-19-22-23-24-27(19)14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-12,21H2,1H3
InChIKeyBIDIVWGCUJQLHG-UHFFFAOYSA-N
XLogP1.25
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione with MolForge

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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-[(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-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24522385
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-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 4554531
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 16534766
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 24579032
6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 30120329
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
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione (CID 24522781) is 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CSc2nnnn2C2CCCC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is BIDIVWGCUJQLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-25-18(29)16(17(21)26(20(25)30)11-13-7-3-2-4-8-13)15(28)12-31-19-22-23-24-27(19)14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-12,21H2,1H3.
What are the key properties of 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 441.52 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 24522781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).