1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea

C21H17F4N5O2 — CID 69205983

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
SMILESCNC1c2ccoc2N=CN1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C21H17F4N5O2/c1-26-18-15-8-9-32-19(15)27-11-30(18)14-5-3-13(4-6-14)28-20(31)29-17-10-12(21(23,24)25)2-7-16(17)22/h2-11,18,26H,1H3,(H2,28,29,31)
InChIKeyROJGZHDTGKYYMY-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.48
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 69205983) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
PubChem CID69205983
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
SMILESCNC1c2ccoc2N=CN1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C21H17F4N5O2/c1-26-18-15-8-9-32-19(15)27-11-30(18)14-5-3-13(4-6-14)28-20(31)29-17-10-12(21(23,24)25)2-7-16(17)22/h2-11,18,26H,1H3,(H2,28,29,31)
InChIKeyROJGZHDTGKYYMY-UHFFFAOYSA-N
XLogP5.48
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea (CID 69205983) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea is CNC1c2ccoc2N=CN1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is ROJGZHDTGKYYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c1-26-18-15-8-9-32-19(15)27-11-30(18)14-5-3-13(4-6-14)28-20(31)29-17-10-12(21(23,24)25)2-7-16(17)22/h2-11,18,26H,1H3,(H2,28,29,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 447.39 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[4-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 69205983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).