1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea

C21H17F4N5O2 — CID 69206781

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
SMILESCNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2
InChIInChI=1S/C21H17F4N5O2/c1-26-18-8-12-10-30(11-27-19(12)32-18)15-5-3-14(4-6-15)28-20(31)29-17-9-13(21(23,24)25)2-7-16(17)22/h2-9,11,26H,10H2,1H3,(H2,28,29,31)
InChIKeyAZFGCSHLEPKMBQ-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.80
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 69206781) 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-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
PubChem CID69206781
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
SMILESCNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2
InChIInChI=1S/C21H17F4N5O2/c1-26-18-8-12-10-30(11-27-19(12)32-18)15-5-3-14(4-6-15)28-20(31)29-17-9-13(21(23,24)25)2-7-16(17)22/h2-9,11,26H,10H2,1H3,(H2,28,29,31)
InChIKeyAZFGCSHLEPKMBQ-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
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-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea (CID 69206781) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(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-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea is CNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is AZFGCSHLEPKMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c1-26-18-8-12-10-30(11-27-19(12)32-18)15-5-3-14(4-6-15)28-20(31)29-17-9-13(21(23,24)25)2-7-16(17)22/h2-9,11,26H,10H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 447.39 g/mol, XLogP of 5.80, 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-[6-(methylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 69206781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).