1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea

C20H21FN6O2 — CID 44525973

IUPAC1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2nccc(NCCNC(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C20H21FN6O2/c1-29-15-8-6-14(7-9-15)25-19-23-11-10-18(27-19)22-12-13-24-20(28)26-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H2,24,26,28)(H2,22,23,25,27)
InChIKeyIMQVCJBITAJEGW-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.60
Rot. Bonds8

About 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea

1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 44525973) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID44525973
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2nccc(NCCNC(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C20H21FN6O2/c1-29-15-8-6-14(7-9-15)25-19-23-11-10-18(27-19)22-12-13-24-20(28)26-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H2,24,26,28)(H2,22,23,25,27)
InChIKeyIMQVCJBITAJEGW-UHFFFAOYSA-N
XLogP3.60
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea (CID 44525973) is 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea is COc1ccc(Nc2nccc(NCCNC(=O)Nc3ccccc3F)n2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is IMQVCJBITAJEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-29-15-8-6-14(7-9-15)25-19-23-11-10-18(27-19)22-12-13-24-20(28)26-17-5-3-2-4-16(17)21/h2-11H,12-13H2,1H3,(H2,24,26,28)(H2,22,23,25,27).
What are the key properties of 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 396.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 44525973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).