1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea

C20H21FN6O2 — CID 44525967

IUPAC1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H21FN6O2/c1-29-17-4-2-3-16(13-17)26-20(28)24-12-11-22-18-9-10-23-19(27-18)25-15-7-5-14(21)6-8-15/h2-10,13H,11-12H2,1H3,(H2,24,26,28)(H2,22,23,25,27)
InChIKeyBNOQQVXJBXHMCY-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.60
Rot. Bonds8

About 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea

1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea (PubChem CID 44525967) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea
PubChem CID44525967
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H21FN6O2/c1-29-17-4-2-3-16(13-17)26-20(28)24-12-11-22-18-9-10-23-19(27-18)25-15-7-5-14(21)6-8-15/h2-10,13H,11-12H2,1H3,(H2,24,26,28)(H2,22,23,25,27)
InChIKeyBNOQQVXJBXHMCY-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-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea (CID 44525967) is 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea?
The InChIKey is BNOQQVXJBXHMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-29-17-4-2-3-16(13-17)26-20(28)24-12-11-22-18-9-10-23-19(27-18)25-15-7-5-14(21)6-8-15/h2-10,13H,11-12H2,1H3,(H2,24,26,28)(H2,22,23,25,27).
What are the key properties of 1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea?
1-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)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-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 44525967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).