1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

C18H19F2N7O — CID 122328643

IUPAC1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ncn(-c2cc(NCCNC(=O)Nc3cc(F)ccc3F)ncn2)c1C
InChIInChI=1S/C18H19F2N7O/c1-11-12(2)27(10-25-11)17-8-16(23-9-24-17)21-5-6-22-18(28)26-15-7-13(19)3-4-14(15)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,23,24)(H2,22,26,28)
InChIKeyGZQYBJOPNRPZRL-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.79
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122328643) has the molecular formula C18H19F2N7O and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122328643
Molecular FormulaC18H19F2N7O
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ncn(-c2cc(NCCNC(=O)Nc3cc(F)ccc3F)ncn2)c1C
InChIInChI=1S/C18H19F2N7O/c1-11-12(2)27(10-25-11)17-8-16(23-9-24-17)21-5-6-22-18(28)26-15-7-13(19)3-4-14(15)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,23,24)(H2,22,26,28)
InChIKeyGZQYBJOPNRPZRL-UHFFFAOYSA-N
XLogP2.79
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328894
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56919908
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122328733
1-(2,5-difluorophenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327886
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenoxy)propanamide
CID 122328808
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122328734
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 122328563
3-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56922378
N-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4-difluorobenzamide
CID 56920464
4-(dimethylamino)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328717
4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328719

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (CID 122328643) is 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is Cc1ncn(-c2cc(NCCNC(=O)Nc3cc(F)ccc3F)ncn2)c1C.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is GZQYBJOPNRPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O/c1-11-12(2)27(10-25-11)17-8-16(23-9-24-17)21-5-6-22-18(28)26-15-7-13(19)3-4-14(15)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,23,24)(H2,22,26,28).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 387.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122328643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).