1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea

C35H37FN6O3 — CID 24876241

IUPAC1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
SMILESCCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ncn(Cc2ccccc2)c1=O
InChIInChI=1S/C35H37FN6O3/c1-5-29-32(38-23-41(33(29)43)21-24-12-7-6-8-13-24)45-22-26-15-10-9-14-25(26)20-37-34(44)39-31-19-30(35(2,3)4)40-42(31)28-17-11-16-27(36)18-28/h6-19,23H,5,20-22H2,1-4H3,(H2,37,39,44)
InChIKeyIHQCCOBACFXLFR-UHFFFAOYSA-N
MW608.72 g/mol
LogP6.38
Rot. Bonds10

About 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea

1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (PubChem CID 24876241) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
PubChem CID24876241
Molecular FormulaC35H37FN6O3
Molecular Weight608.72 g/mol
Exact Mass608.29
IUPAC Name1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
SMILESCCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ncn(Cc2ccccc2)c1=O
InChIInChI=1S/C35H37FN6O3/c1-5-29-32(38-23-41(33(29)43)21-24-12-7-6-8-13-24)45-22-26-15-10-9-14-25(26)20-37-34(44)39-31-19-30(35(2,3)4)40-42(31)28-17-11-16-27(36)18-28/h6-19,23H,5,20-22H2,1-4H3,(H2,37,39,44)
InChIKeyIHQCCOBACFXLFR-UHFFFAOYSA-N
XLogP6.38
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (CID 24876241) is 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is CCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(F)c2)ncn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The InChIKey is IHQCCOBACFXLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O3/c1-5-29-32(38-23-41(33(29)43)21-24-12-7-6-8-13-24)45-22-26-15-10-9-14-25(26)20-37-34(44)39-31-19-30(35(2,3)4)40-42(31)28-17-11-16-27(36)18-28/h6-19,23H,5,20-22H2,1-4H3,(H2,37,39,44).
What are the key properties of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea has a molecular weight of 608.72 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 24876241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).