5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine

C15H23N7S — CID 50970785

IUPAC5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc(N2CCCC2)nc(NCCSc2nncn2C)c1C
InChIInChI=1S/C15H23N7S/c1-11-12(2)18-14(22-7-4-5-8-22)19-13(11)16-6-9-23-15-20-17-10-21(15)3/h10H,4-9H2,1-3H3,(H,16,18,19)
InChIKeyUEVBFUJKVXQCAG-UHFFFAOYSA-N
MW333.47 g/mol
LogP2.03
Rot. Bonds6

About 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine

5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 50970785) has the molecular formula C15H23N7S and a molecular weight of 333.47 g/mol. Its IUPAC name is 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID50970785
Molecular FormulaC15H23N7S
Molecular Weight333.47 g/mol
Exact Mass333.17
IUPAC Name5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc(N2CCCC2)nc(NCCSc2nncn2C)c1C
InChIInChI=1S/C15H23N7S/c1-11-12(2)18-14(22-7-4-5-8-22)19-13(11)16-6-9-23-15-20-17-10-21(15)3/h10H,4-9H2,1-3H3,(H,16,18,19)
InChIKeyUEVBFUJKVXQCAG-UHFFFAOYSA-N
XLogP2.03
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine (CID 50970785) is 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine is Cc1nc(N2CCCC2)nc(NCCSc2nncn2C)c1C.
What is the InChIKey of 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is UEVBFUJKVXQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S/c1-11-12(2)18-14(22-7-4-5-8-22)19-13(11)16-6-9-23-15-20-17-10-21(15)3/h10H,4-9H2,1-3H3,(H,16,18,19).
What are the key properties of 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine?
5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 333.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 50970785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).