2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine

C16H21N7S — CID 71850198

IUPAC2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine
SMILESCCCCc1c(C)nc2nc(SCc3nccc(N)n3)nn2c1C
InChIInChI=1S/C16H21N7S/c1-4-5-6-12-10(2)19-15-21-16(22-23(15)11(12)3)24-9-14-18-8-7-13(17)20-14/h7-8H,4-6,9H2,1-3H3,(H2,17,18,20)
InChIKeyZSLYBOYYSWUHFF-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.75
Rot. Bonds6

About 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 71850198) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID71850198
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine
SMILESCCCCc1c(C)nc2nc(SCc3nccc(N)n3)nn2c1C
InChIInChI=1S/C16H21N7S/c1-4-5-6-12-10(2)19-15-21-16(22-23(15)11(12)3)24-9-14-18-8-7-13(17)20-14/h7-8H,4-6,9H2,1-3H3,(H2,17,18,20)
InChIKeyZSLYBOYYSWUHFF-UHFFFAOYSA-N
XLogP2.75
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine (CID 71850198) is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine is CCCCc1c(C)nc2nc(SCc3nccc(N)n3)nn2c1C.
What is the InChIKey of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is ZSLYBOYYSWUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-4-5-6-12-10(2)19-15-21-16(22-23(15)11(12)3)24-9-14-18-8-7-13(17)20-14/h7-8H,4-6,9H2,1-3H3,(H2,17,18,20).
What are the key properties of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine?
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 343.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 71850198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).