6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione

C16H17N7O3S — CID 2390756

IUPAC6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N7O3S/c1-9-6-4-5-7-10(9)23-15(18-19-20-23)27-8-11(24)12-13(17)21(2)16(26)22(3)14(12)25/h4-7H,8,17H2,1-3H3
InChIKeyHROTWQJQXPIQRQ-UHFFFAOYSA-N
MW387.43 g/mol
LogP-0.07
Rot. Bonds5

About 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 2390756) has the molecular formula C16H17N7O3S and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID2390756
Molecular FormulaC16H17N7O3S
Molecular Weight387.43 g/mol
Exact Mass387.11
IUPAC Name6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N7O3S/c1-9-6-4-5-7-10(9)23-15(18-19-20-23)27-8-11(24)12-13(17)21(2)16(26)22(3)14(12)25/h4-7H,8,17H2,1-3H3
InChIKeyHROTWQJQXPIQRQ-UHFFFAOYSA-N
XLogP-0.07
TPSA130.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 2390756) is 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione is Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is HROTWQJQXPIQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3S/c1-9-6-4-5-7-10(9)23-15(18-19-20-23)27-8-11(24)12-13(17)21(2)16(26)22(3)14(12)25/h4-7H,8,17H2,1-3H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 387.43 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2390756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).