1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea

C18H17F4N7O — CID 162299179

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCc2cnc[nH]2)nc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F4N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h2-3,6-9H,4-5H2,1H3,(H,23,25)(H3,24,26,27,28,29,30)
InChIKeyQURZRFGPAROKDZ-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea (PubChem CID 162299179) has the molecular formula C18H17F4N7O and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea
PubChem CID162299179
Molecular FormulaC18H17F4N7O
Molecular Weight423.37 g/mol
Exact Mass423.14
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCc2cnc[nH]2)nc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F4N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h2-3,6-9H,4-5H2,1H3,(H,23,25)(H3,24,26,27,28,29,30)
InChIKeyQURZRFGPAROKDZ-UHFFFAOYSA-N
XLogP3.96
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea (CID 162299179) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea is Cc1cc(NCCc2cnc[nH]2)nc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea?
The InChIKey is QURZRFGPAROKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h2-3,6-9H,4-5H2,1H3,(H,23,25)(H3,24,26,27,28,29,30).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea has a molecular weight of 423.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-imidazol-5-yl)ethylamino]-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 162299179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).