2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine

C11H15N5O2S3 — CID 72929890

IUPAC2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine
SMILESCc1ncc(S(C)(=O)=O)c(NCCSc2nnc(C)s2)n1
InChIInChI=1S/C11H15N5O2S3/c1-7-13-6-9(21(3,17)18)10(14-7)12-4-5-19-11-16-15-8(2)20-11/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyKHMIZXNMBCAMLJ-UHFFFAOYSA-N
MW345.48 g/mol
LogP1.55
Rot. Bonds6

About 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine

2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine (PubChem CID 72929890) has the molecular formula C11H15N5O2S3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine
PubChem CID72929890
Molecular FormulaC11H15N5O2S3
Molecular Weight345.48 g/mol
Exact Mass345.04
IUPAC Name2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine
SMILESCc1ncc(S(C)(=O)=O)c(NCCSc2nnc(C)s2)n1
InChIInChI=1S/C11H15N5O2S3/c1-7-13-6-9(21(3,17)18)10(14-7)12-4-5-19-11-16-15-8(2)20-11/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyKHMIZXNMBCAMLJ-UHFFFAOYSA-N
XLogP1.55
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine (CID 72929890) is 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine is Cc1ncc(S(C)(=O)=O)c(NCCSc2nnc(C)s2)n1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine?
The InChIKey is KHMIZXNMBCAMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S3/c1-7-13-6-9(21(3,17)18)10(14-7)12-4-5-19-11-16-15-8(2)20-11/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine?
2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine has a molecular weight of 345.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 72929890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).