1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

C15H17F2N5O — CID 47066717

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NCCc1c(F)cccc1F
InChIInChI=1S/C15H17F2N5O/c16-12-3-1-4-13(17)11(12)5-8-21-15(23)22-10-9-20-14-18-6-2-7-19-14/h1-4,6-7H,5,8-10H2,(H,18,19,20)(H2,21,22,23)
InChIKeyNFSWHYCIZUTTFH-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.71
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea

1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (PubChem CID 47066717) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
PubChem CID47066717
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1ncccn1)NCCc1c(F)cccc1F
InChIInChI=1S/C15H17F2N5O/c16-12-3-1-4-13(17)11(12)5-8-21-15(23)22-10-9-20-14-18-6-2-7-19-14/h1-4,6-7H,5,8-10H2,(H,18,19,20)(H2,21,22,23)
InChIKeyNFSWHYCIZUTTFH-UHFFFAOYSA-N
XLogP1.71
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 47066721
1-[2-(2,6-difluorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 60541307
1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55923113
1-[2-(2,6-difluorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47329826
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 94179653
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
1-[(1-phenylcyclopropyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 56814220
2,6-difluoro-N-[2-[(4-methylpyrimidin-2-yl)amino]ethyl]benzamide
CID 133310012
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 94172073
4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 47036702
N-[2-(2,6-difluorophenyl)ethyl]-4-methylsulfanylbenzamide
CID 78892562
3-(trifluoromethyl)-N-[2-(2,4,6-trifluorophenyl)ethyl]pyridine-2-carboxamide
CID 87057193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea (CID 47066717) is 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is O=C(NCCNc1ncccn1)NCCc1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
The InChIKey is NFSWHYCIZUTTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c16-12-3-1-4-13(17)11(12)5-8-21-15(23)22-10-9-20-14-18-6-2-7-19-14/h1-4,6-7H,5,8-10H2,(H,18,19,20)(H2,21,22,23).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea?
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea has a molecular weight of 321.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea is sourced from PubChem (CID 47066717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).