6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

C16H15F2N5O3S — CID 25330367

IUPAC6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15F2N5O3S/c1-2-3-23-13(19)12(14(25)22-16(23)26)11(24)6-27-15-20-9-4-7(17)8(18)5-10(9)21-15/h4-5H,2-3,6,19H2,1H3,(H,20,21)(H,22,25,26)
InChIKeyBBKNQPCWBDDNDW-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.66
Rot. Bonds6

About 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 25330367) has the molecular formula C16H15F2N5O3S and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
PubChem CID25330367
Molecular FormulaC16H15F2N5O3S
Molecular Weight395.39 g/mol
Exact Mass395.09
IUPAC Name6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15F2N5O3S/c1-2-3-23-13(19)12(14(25)22-16(23)26)11(24)6-27-15-20-9-4-7(17)8(18)5-10(9)21-15/h4-5H,2-3,6,19H2,1H3,(H,20,21)(H,22,25,26)
InChIKeyBBKNQPCWBDDNDW-UHFFFAOYSA-N
XLogP1.66
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 25330367) is 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is BBKNQPCWBDDNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O3S/c1-2-3-23-13(19)12(14(25)22-16(23)26)11(24)6-27-15-20-9-4-7(17)8(18)5-10(9)21-15/h4-5H,2-3,6,19H2,1H3,(H,20,21)(H,22,25,26).
What are the key properties of 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 395.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 25330367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).