1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea

C20H23FN4O4 — CID 170776461

IUPAC1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
SMILESCc1c(C(NC(=O)Nc2cnc(OCCO)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C20H23FN4O4/c1-11(2)17(18-12(3)15-8-13(21)4-5-16(15)29-18)25-19(27)24-14-9-22-20(23-10-14)28-7-6-26/h4-5,8-11,17,26H,6-7H2,1-3H3,(H2,24,25,27)
InChIKeyOIEXNZYSQAFCHR-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.56
Rot. Bonds7

About 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea

1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea (PubChem CID 170776461) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
PubChem CID170776461
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
SMILESCc1c(C(NC(=O)Nc2cnc(OCCO)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C20H23FN4O4/c1-11(2)17(18-12(3)15-8-13(21)4-5-16(15)29-18)25-19(27)24-14-9-22-20(23-10-14)28-7-6-26/h4-5,8-11,17,26H,6-7H2,1-3H3,(H2,24,25,27)
InChIKeyOIEXNZYSQAFCHR-UHFFFAOYSA-N
XLogP3.56
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea?
The IUPAC name of 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea (CID 170776461) is 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea?
The canonical SMILES for 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea is Cc1c(C(NC(=O)Nc2cnc(OCCO)nc2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea?
The InChIKey is OIEXNZYSQAFCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-11(2)17(18-12(3)15-8-13(21)4-5-16(15)29-18)25-19(27)24-14-9-22-20(23-10-14)28-7-6-26/h4-5,8-11,17,26H,6-7H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea?
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea has a molecular weight of 402.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea is sourced from PubChem (CID 170776461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).