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

C22H20F4N6O2 — CID 69205536

IUPAC1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2N
InChIInChI=1S/C22H20F4N6O2/c1-31(2)18-10-15-19(27)32(11-28-20(15)34-18)14-6-4-13(5-7-14)29-21(33)30-17-9-12(22(24,25)26)3-8-16(17)23/h3-11,19H,27H2,1-2H3,(H2,29,30,33)
InChIKeyREBNUCBKMPZHGA-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.28
Rot. Bonds4

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

1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69205536) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69205536
Molecular FormulaC22H20F4N6O2
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Name1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2N
InChIInChI=1S/C22H20F4N6O2/c1-31(2)18-10-15-19(27)32(11-28-20(15)34-18)14-6-4-13(5-7-14)29-21(33)30-17-9-12(22(24,25)26)3-8-16(17)23/h3-11,19H,27H2,1-2H3,(H2,29,30,33)
InChIKeyREBNUCBKMPZHGA-UHFFFAOYSA-N
XLogP5.28
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69205536) is 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)c1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2N.
What is the InChIKey of 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is REBNUCBKMPZHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-31(2)18-10-15-19(27)32(11-28-20(15)34-18)14-6-4-13(5-7-14)29-21(33)30-17-9-12(22(24,25)26)3-8-16(17)23/h3-11,19H,27H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 476.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(dimethylamino)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69205536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).