1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea

C24H25FN6O3 — CID 44525963

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(NCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H25FN6O3/c25-17-3-1-16(2-4-17)14-27-23-26-10-7-22(30-23)31-11-8-18(9-12-31)28-24(32)29-19-5-6-20-21(13-19)34-15-33-20/h1-7,10,13,18H,8-9,11-12,14-15H2,(H,26,27,30)(H2,28,29,32)
InChIKeyOYLSXJHHNLTGAD-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.75
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea (PubChem CID 44525963) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea
PubChem CID44525963
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(NCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H25FN6O3/c25-17-3-1-16(2-4-17)14-27-23-26-10-7-22(30-23)31-11-8-18(9-12-31)28-24(32)29-19-5-6-20-21(13-19)34-15-33-20/h1-7,10,13,18H,8-9,11-12,14-15H2,(H,26,27,30)(H2,28,29,32)
InChIKeyOYLSXJHHNLTGAD-UHFFFAOYSA-N
XLogP3.75
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea (CID 44525963) is 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea is O=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(NCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea?
The InChIKey is OYLSXJHHNLTGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3/c25-17-3-1-16(2-4-17)14-27-23-26-10-7-22(30-23)31-11-8-18(9-12-31)28-24(32)29-19-5-6-20-21(13-19)34-15-33-20/h1-7,10,13,18H,8-9,11-12,14-15H2,(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea has a molecular weight of 464.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 44525963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).