2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

C16H18N8O3S — CID 71474700

IUPAC2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2sc(N)nc21
InChIInChI=1S/C16H18N8O3S/c1-21-12-11(28-14(17)20-12)13(26)24(16(21)27)9-10(25)22-5-7-23(8-6-22)15-18-3-2-4-19-15/h2-4H,5-9H2,1H3,(H2,17,20)
InChIKeyLFYRVFYPGPJUTN-UHFFFAOYSA-N
MW402.44 g/mol
LogP-1.12
Rot. Bonds3

About 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 71474700) has the molecular formula C16H18N8O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID71474700
Molecular FormulaC16H18N8O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2sc(N)nc21
InChIInChI=1S/C16H18N8O3S/c1-21-12-11(28-14(17)20-12)13(26)24(16(21)27)9-10(25)22-5-7-23(8-6-22)15-18-3-2-4-19-15/h2-4H,5-9H2,1H3,(H2,17,20)
InChIKeyLFYRVFYPGPJUTN-UHFFFAOYSA-N
XLogP-1.12
TPSA132.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (CID 71474700) is 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is Cn1c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2sc(N)nc21.
What is the InChIKey of 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is LFYRVFYPGPJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O3S/c1-21-12-11(28-14(17)20-12)13(26)24(16(21)27)9-10(25)22-5-7-23(8-6-22)15-18-3-2-4-19-15/h2-4H,5-9H2,1H3,(H2,17,20).
What are the key properties of 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 402.44 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 71474700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).