3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C21H25N7O3S — CID 55604277

IUPAC3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCCn3nc4ccccn4c3=O)nc(C(C)C)nc21
InChIInChI=1S/C21H25N7O3S/c1-5-9-27-17-15(19(29)25(4)20(27)30)18(23-16(22-17)13(2)3)32-12-11-28-21(31)26-10-7-6-8-14(26)24-28/h6-8,10,13H,5,9,11-12H2,1-4H3
InChIKeyKDDQCVWDQGOOFH-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.63
Rot. Bonds7

About 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 55604277) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID55604277
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCCn3nc4ccccn4c3=O)nc(C(C)C)nc21
InChIInChI=1S/C21H25N7O3S/c1-5-9-27-17-15(19(29)25(4)20(27)30)18(23-16(22-17)13(2)3)32-12-11-28-21(31)26-10-7-6-8-14(26)24-28/h6-8,10,13H,5,9,11-12H2,1-4H3
InChIKeyKDDQCVWDQGOOFH-UHFFFAOYSA-N
XLogP1.63
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 55604277) is 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(SCCn3nc4ccccn4c3=O)nc(C(C)C)nc21.
What is the InChIKey of 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KDDQCVWDQGOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-5-9-27-17-15(19(29)25(4)20(27)30)18(23-16(22-17)13(2)3)32-12-11-28-21(31)26-10-7-6-8-14(26)24-28/h6-8,10,13H,5,9,11-12H2,1-4H3.
What are the key properties of 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 455.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 55604277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).