6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

C14H20N6O3S — CID 7675709

IUPAC6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nncn2C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N6O3S/c1-4-5-19-11(15)10(12(22)17-13(19)23)9(21)6-24-14-18-16-7-20(14)8(2)3/h7-8H,4-6,15H2,1-3H3,(H,17,22,23)
InChIKeyBQYGOOOJNOEBPB-UHFFFAOYSA-N
MW352.42 g/mol
LogP0.68
Rot. Bonds7

About 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 7675709) has the molecular formula C14H20N6O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
PubChem CID7675709
Molecular FormulaC14H20N6O3S
Molecular Weight352.42 g/mol
Exact Mass352.13
IUPAC Name6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nncn2C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N6O3S/c1-4-5-19-11(15)10(12(22)17-13(19)23)9(21)6-24-14-18-16-7-20(14)8(2)3/h7-8H,4-6,15H2,1-3H3,(H,17,22,23)
InChIKeyBQYGOOOJNOEBPB-UHFFFAOYSA-N
XLogP0.68
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 7675709) is 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2nncn2C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is BQYGOOOJNOEBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3S/c1-4-5-19-11(15)10(12(22)17-13(19)23)9(21)6-24-14-18-16-7-20(14)8(2)3/h7-8H,4-6,15H2,1-3H3,(H,17,22,23).
What are the key properties of 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 352.42 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 7675709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).