1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

C21H13F6N5O2 — CID 23646936

IUPAC1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H13F6N5O2/c22-20(23,24)11-5-12(21(25,26)27)7-14(6-11)32-19(33)31-13-3-1-10(2-4-13)15-8-34-18-16(15)17(28)29-9-30-18/h1-9H,(H2,28,29,30)(H2,31,32,33)
InChIKeyVLTNUYNTYZRWQD-UHFFFAOYSA-N
MW481.36 g/mol
LogP6.15
Rot. Bonds3

About 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 23646936) has the molecular formula C21H13F6N5O2 and a molecular weight of 481.36 g/mol. Its IUPAC name is 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID23646936
Molecular FormulaC21H13F6N5O2
Molecular Weight481.36 g/mol
Exact Mass481.10
IUPAC Name1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H13F6N5O2/c22-20(23,24)11-5-12(21(25,26)27)7-14(6-11)32-19(33)31-13-3-1-10(2-4-13)15-8-34-18-16(15)17(28)29-9-30-18/h1-9H,(H2,28,29,30)(H2,31,32,33)
InChIKeyVLTNUYNTYZRWQD-UHFFFAOYSA-N
XLogP6.15
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 23646936) is 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is VLTNUYNTYZRWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O2/c22-20(23,24)11-5-12(21(25,26)27)7-14(6-11)32-19(33)31-13-3-1-10(2-4-13)15-8-34-18-16(15)17(28)29-9-30-18/h1-9H,(H2,28,29,30)(H2,31,32,33).
What are the key properties of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 481.36 g/mol, XLogP of 6.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23646936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).