1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione

C20H29FN4O6S — CID 160989168

IUPAC1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione
SMILESCCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1nc(OCC2CC2)c(F)c(=O)[nH]1
InChIInChI=1S/C20H29FN4O6S/c1-2-14(17-23-18(27)16(21)19(24-17)31-11-13-6-7-13)12-32(29,30)9-5-3-4-8-25-10-15(26)22-20(25)28/h13-14H,2-12H2,1H3,(H,22,26,28)(H,23,24,27)
InChIKeyTUJVFCBJIGYXAF-UHFFFAOYSA-N
MW472.54 g/mol
LogP1.33
Rot. Bonds13

About 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione

1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione (PubChem CID 160989168) has the molecular formula C20H29FN4O6S and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione
PubChem CID160989168
Molecular FormulaC20H29FN4O6S
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione
SMILESCCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1nc(OCC2CC2)c(F)c(=O)[nH]1
InChIInChI=1S/C20H29FN4O6S/c1-2-14(17-23-18(27)16(21)19(24-17)31-11-13-6-7-13)12-32(29,30)9-5-3-4-8-25-10-15(26)22-20(25)28/h13-14H,2-12H2,1H3,(H,22,26,28)(H,23,24,27)
InChIKeyTUJVFCBJIGYXAF-UHFFFAOYSA-N
XLogP1.33
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione (CID 160989168) is 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione is CCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1nc(OCC2CC2)c(F)c(=O)[nH]1.
What is the InChIKey of 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
The InChIKey is TUJVFCBJIGYXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O6S/c1-2-14(17-23-18(27)16(21)19(24-17)31-11-13-6-7-13)12-32(29,30)9-5-3-4-8-25-10-15(26)22-20(25)28/h13-14H,2-12H2,1H3,(H,22,26,28)(H,23,24,27).
What are the key properties of 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione has a molecular weight of 472.54 g/mol, XLogP of 1.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(cyclopropylmethoxy)-5-fluoro-6-oxo-1H-pyrimidin-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 160989168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).