3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione

C16H21N5O2S — CID 47079019

IUPAC3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(Cc1csc(C(C)C)n1)c(=O)n2C
InChIInChI=1S/C16H21N5O2S/c1-5-6-20-9-17-13-12(20)15(22)21(16(23)19(13)4)7-11-8-24-14(18-11)10(2)3/h8-10H,5-7H2,1-4H3
InChIKeyPGSFDOGRZUMZHU-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.93
Rot. Bonds5

About 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione

3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione (PubChem CID 47079019) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione
PubChem CID47079019
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(Cc1csc(C(C)C)n1)c(=O)n2C
InChIInChI=1S/C16H21N5O2S/c1-5-6-20-9-17-13-12(20)15(22)21(16(23)19(13)4)7-11-8-24-14(18-11)10(2)3/h8-10H,5-7H2,1-4H3
InChIKeyPGSFDOGRZUMZHU-UHFFFAOYSA-N
XLogP1.93
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione (CID 47079019) is 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(Cc1csc(C(C)C)n1)c(=O)n2C.
What is the InChIKey of 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione?
The InChIKey is PGSFDOGRZUMZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-5-6-20-9-17-13-12(20)15(22)21(16(23)19(13)4)7-11-8-24-14(18-11)10(2)3/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione?
3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione has a molecular weight of 347.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-7-propylpurine-2,6-dione is sourced from PubChem (CID 47079019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).