N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine

C16H22N6S — CID 47054274

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCn1cnnc1CNc1nc(C)nc2scc(CC(C)C)c12
InChIInChI=1S/C16H22N6S/c1-5-22-9-18-21-13(22)7-17-15-14-12(6-10(2)3)8-23-16(14)20-11(4)19-15/h8-10H,5-7H2,1-4H3,(H,17,19,20)
InChIKeyUXLJMWAXIUPQFF-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.42
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 47054274) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID47054274
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCn1cnnc1CNc1nc(C)nc2scc(CC(C)C)c12
InChIInChI=1S/C16H22N6S/c1-5-22-9-18-21-13(22)7-17-15-14-12(6-10(2)3)8-23-16(14)20-11(4)19-15/h8-10H,5-7H2,1-4H3,(H,17,19,20)
InChIKeyUXLJMWAXIUPQFF-UHFFFAOYSA-N
XLogP3.42
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine (CID 47054274) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine is CCn1cnnc1CNc1nc(C)nc2scc(CC(C)C)c12.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UXLJMWAXIUPQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c1-5-22-9-18-21-13(22)7-17-15-14-12(6-10(2)3)8-23-16(14)20-11(4)19-15/h8-10H,5-7H2,1-4H3,(H,17,19,20).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 330.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 47054274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).