1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea

C20H19FN4O2S — CID 46225157

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIInChI=1S/C20H19FN4O2S/c21-8-9-22-20(26)23-15-3-1-14(2-4-15)19-24-16-7-12-28-18(16)17(25-19)13-5-10-27-11-6-13/h1-5,7,12H,6,8-11H2,(H2,22,23,26)
InChIKeyDRQLIZARSVBQMJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea

1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea (PubChem CID 46225157) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
PubChem CID46225157
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIInChI=1S/C20H19FN4O2S/c21-8-9-22-20(26)23-15-3-1-14(2-4-15)19-24-16-7-12-28-18(16)17(25-19)13-5-10-27-11-6-13/h1-5,7,12H,6,8-11H2,(H2,22,23,26)
InChIKeyDRQLIZARSVBQMJ-UHFFFAOYSA-N
XLogP4.25
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea?
The IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea (CID 46225157) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea.
What is the SMILES notation for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea?
The canonical SMILES for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea is O=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea?
The InChIKey is DRQLIZARSVBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-8-9-22-20(26)23-15-3-1-14(2-4-15)19-24-16-7-12-28-18(16)17(25-19)13-5-10-27-11-6-13/h1-5,7,12H,6,8-11H2,(H2,22,23,26).
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea?
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea has a molecular weight of 398.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea is sourced from PubChem (CID 46225157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).