1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea

C18H19F2N5O4S — CID 50995894

IUPAC1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3oc(C)c(C)c23)c1F
InChIInChI=1S/C18H19F2N5O4S/c1-4-7-30(27,28)25-12-6-5-11(19)15(14(12)20)23-18(26)24-16-13-9(2)10(3)29-17(13)22-8-21-16/h5-6,8,25H,4,7H2,1-3H3,(H2,21,22,23,24,26)
InChIKeyJMVXABBXJCOLAM-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.91
Rot. Bonds6

About 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea

1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea (PubChem CID 50995894) has the molecular formula C18H19F2N5O4S and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea
PubChem CID50995894
Molecular FormulaC18H19F2N5O4S
Molecular Weight439.44 g/mol
Exact Mass439.11
IUPAC Name1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3oc(C)c(C)c23)c1F
InChIInChI=1S/C18H19F2N5O4S/c1-4-7-30(27,28)25-12-6-5-11(19)15(14(12)20)23-18(26)24-16-13-9(2)10(3)29-17(13)22-8-21-16/h5-6,8,25H,4,7H2,1-3H3,(H2,21,22,23,24,26)
InChIKeyJMVXABBXJCOLAM-UHFFFAOYSA-N
XLogP3.91
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea (CID 50995894) is 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3oc(C)c(C)c23)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea?
The InChIKey is JMVXABBXJCOLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4S/c1-4-7-30(27,28)25-12-6-5-11(19)15(14(12)20)23-18(26)24-16-13-9(2)10(3)29-17(13)22-8-21-16/h5-6,8,25H,4,7H2,1-3H3,(H2,21,22,23,24,26).
What are the key properties of 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea?
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea has a molecular weight of 439.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 50995894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).