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

C20H13ClF3N5O2 — CID 23646939

IUPAC1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c12
InChIInChI=1S/C20H13ClF3N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKeyBTAQQMMTAQWGCF-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.79
Rot. Bonds3

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

1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23646939) has the molecular formula C20H13ClF3N5O2 and a molecular weight of 447.80 g/mol. Its IUPAC name is 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID23646939
Molecular FormulaC20H13ClF3N5O2
Molecular Weight447.80 g/mol
Exact Mass447.07
IUPAC Name1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c12
InChIInChI=1S/C20H13ClF3N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKeyBTAQQMMTAQWGCF-UHFFFAOYSA-N
XLogP5.79
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.79
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-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 23646939) is 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c12.
What is the InChIKey of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BTAQQMMTAQWGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 447.80 g/mol, XLogP of 5.79, 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-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23646939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).