5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine

C13H17FN4O4S — CID 71276288

IUPAC5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine
SMILESCOC1=CC(COc2ncc(F)c(NS(N)(=O)=O)n2)=C[C@H](C)C1
InChIInChI=1S/C13H17FN4O4S/c1-8-3-9(5-10(4-8)21-2)7-22-13-16-6-11(14)12(17-13)18-23(15,19)20/h3,5-6,8H,4,7H2,1-2H3,(H2,15,19,20)(H,16,17,18)/t8-/m0/s1
InChIKeyQYMYRMPYSQVBTE-QMMMGPOBSA-N
MW344.37 g/mol
LogP1.11
Rot. Bonds6

About 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine

5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine (PubChem CID 71276288) has the molecular formula C13H17FN4O4S and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine
PubChem CID71276288
Molecular FormulaC13H17FN4O4S
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine
SMILESCOC1=CC(COc2ncc(F)c(NS(N)(=O)=O)n2)=C[C@H](C)C1
InChIInChI=1S/C13H17FN4O4S/c1-8-3-9(5-10(4-8)21-2)7-22-13-16-6-11(14)12(17-13)18-23(15,19)20/h3,5-6,8H,4,7H2,1-2H3,(H2,15,19,20)(H,16,17,18)/t8-/m0/s1
InChIKeyQYMYRMPYSQVBTE-QMMMGPOBSA-N
XLogP1.11
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine?
The IUPAC name of 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine (CID 71276288) is 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine.
What is the SMILES notation for 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine?
The canonical SMILES for 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine is COC1=CC(COc2ncc(F)c(NS(N)(=O)=O)n2)=C[C@H](C)C1.
What is the InChIKey of 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine?
The InChIKey is QYMYRMPYSQVBTE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17FN4O4S/c1-8-3-9(5-10(4-8)21-2)7-22-13-16-6-11(14)12(17-13)18-23(15,19)20/h3,5-6,8H,4,7H2,1-2H3,(H2,15,19,20)(H,16,17,18)/t8-/m0/s1.
What are the key properties of 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine?
5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine has a molecular weight of 344.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine is sourced from PubChem (CID 71276288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).