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

C16H13F2N5O3S — CID 25330306

IUPAC6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C16H13F2N5O3S/c17-7-3-9-10(4-8(7)18)21-15(20-9)27-5-11(24)12-13(19)23(6-1-2-6)16(26)22-14(12)25/h3-4,6H,1-2,5,19H2,(H,20,21)(H,22,25,26)
InChIKeyQLNCJHATBQHTRP-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.58
Rot. Bonds5

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

6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 25330306) has the molecular formula C16H13F2N5O3S and a molecular weight of 393.38 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID25330306
Molecular FormulaC16H13F2N5O3S
Molecular Weight393.38 g/mol
Exact Mass393.07
IUPAC Name6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C16H13F2N5O3S/c17-7-3-9-10(4-8(7)18)21-15(20-9)27-5-11(24)12-13(19)23(6-1-2-6)16(26)22-14(12)25/h3-4,6H,1-2,5,19H2,(H,20,21)(H,22,25,26)
InChIKeyQLNCJHATBQHTRP-UHFFFAOYSA-N
XLogP1.58
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 25330306) is 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is Nc1c(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c(=O)[nH]c(=O)n1C1CC1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is QLNCJHATBQHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O3S/c17-7-3-9-10(4-8(7)18)21-15(20-9)27-5-11(24)12-13(19)23(6-1-2-6)16(26)22-14(12)25/h3-4,6H,1-2,5,19H2,(H,20,21)(H,22,25,26).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 393.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 25330306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).