6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione

C17H19N7O3S — CID 2109682

IUPAC6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H19N7O3S/c1-9-5-6-10(2)11(7-9)24-16(19-20-21-24)28-8-12(25)13-14(18)22(3)17(27)23(4)15(13)26/h5-7H,8,18H2,1-4H3
InChIKeyFAZNVATXYMVQOU-UHFFFAOYSA-N
MW401.45 g/mol
LogP0.23
Rot. Bonds5

About 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2109682) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2109682
Molecular FormulaC17H19N7O3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H19N7O3S/c1-9-5-6-10(2)11(7-9)24-16(19-20-21-24)28-8-12(25)13-14(18)22(3)17(27)23(4)15(13)26/h5-7H,8,18H2,1-4H3
InChIKeyFAZNVATXYMVQOU-UHFFFAOYSA-N
XLogP0.23
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[1-(2,5-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-methyl-acetamide
CID 857583
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084670
6-Amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 2390756
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2464794
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 2550708
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2565576
6-Amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2610204
6-Amino-3-methyl-5-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2615767
6-Amino-1-cyclopropyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 16296442
6-Amino-1-cyclopropyl-5-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 16315095
6-Amino-1-cyclopropyl-5-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 16316192
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16323760

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2109682) is 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc(C)c(-n2nnnc2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is FAZNVATXYMVQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-9-5-6-10(2)11(7-9)24-16(19-20-21-24)28-8-12(25)13-14(18)22(3)17(27)23(4)15(13)26/h5-7H,8,18H2,1-4H3.
What are the key properties of 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 401.45 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2109682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).