bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate

C24H22F4N6O4 — CID 139185415

IUPACbis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate
SMILESO.O.O=C(Nc1ccncc1)Nc1ccc(F)cc1F.O=C(Nc1ccncc1)Nc1ccc(F)cc1F
InChIInChI=1S/2C12H9F2N3O.2H2O/c2*13-8-1-2-11(10(14)7-8)17-12(18)16-9-3-5-15-6-4-9;;/h2*1-7H,(H2,15,16,17,18);2*1H2
InChIKeyCABMVZFYVYXZIF-UHFFFAOYSA-N
MW534.47 g/mol
LogP4.36
Rot. Bonds4

About bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate

bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate (PubChem CID 139185415) has the molecular formula C24H22F4N6O4 and a molecular weight of 534.47 g/mol. Its IUPAC name is bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate.

Molecular Properties

Compound Namebis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate
PubChem CID139185415
Molecular FormulaC24H22F4N6O4
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Namebis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate
SMILESO.O.O=C(Nc1ccncc1)Nc1ccc(F)cc1F.O=C(Nc1ccncc1)Nc1ccc(F)cc1F
InChIInChI=1S/2C12H9F2N3O.2H2O/c2*13-8-1-2-11(10(14)7-8)17-12(18)16-9-3-5-15-6-4-9;;/h2*1-7H,(H2,15,16,17,18);2*1H2
InChIKeyCABMVZFYVYXZIF-UHFFFAOYSA-N
XLogP4.36
TPSA171.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate?
The IUPAC name of bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate (CID 139185415) is bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate.
What is the SMILES notation for bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate?
The canonical SMILES for bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate is O.O.O=C(Nc1ccncc1)Nc1ccc(F)cc1F.O=C(Nc1ccncc1)Nc1ccc(F)cc1F.
What is the InChIKey of bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate?
The InChIKey is CABMVZFYVYXZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9F2N3O.2H2O/c2*13-8-1-2-11(10(14)7-8)17-12(18)16-9-3-5-15-6-4-9;;/h2*1-7H,(H2,15,16,17,18);2*1H2.
What are the key properties of bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate?
bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate has a molecular weight of 534.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate is sourced from PubChem (CID 139185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).