4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde

C7H9N3O2S — CID 54612986

IUPAC4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde
SMILESCSc1nc(N)c(C=O)c(=O)n1C
InChIInChI=1S/C7H9N3O2S/c1-10-6(12)4(3-11)5(8)9-7(10)13-2/h3H,8H2,1-2H3
InChIKeyHIGRRFHDJGUWKJ-UHFFFAOYSA-N
MW199.24 g/mol
LogP-0.10
Rot. Bonds2

About 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde

4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde (PubChem CID 54612986) has the molecular formula C7H9N3O2S and a molecular weight of 199.24 g/mol. Its IUPAC name is 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde
PubChem CID54612986
Molecular FormulaC7H9N3O2S
Molecular Weight199.24 g/mol
Exact Mass199.04
IUPAC Name4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde
SMILESCSc1nc(N)c(C=O)c(=O)n1C
InChIInChI=1S/C7H9N3O2S/c1-10-6(12)4(3-11)5(8)9-7(10)13-2/h3H,8H2,1-2H3
InChIKeyHIGRRFHDJGUWKJ-UHFFFAOYSA-N
XLogP-0.10
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde (CID 54612986) is 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde is CSc1nc(N)c(C=O)c(=O)n1C.
What is the InChIKey of 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde?
The InChIKey is HIGRRFHDJGUWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-10-6(12)4(3-11)5(8)9-7(10)13-2/h3H,8H2,1-2H3.
What are the key properties of 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde?
4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde has a molecular weight of 199.24 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 54612986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).