1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H20F3N5O2 — CID 164620420

IUPAC1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C21H20F3N5O2/c1-13(2)27-18-11-19(26-12-25-18)31-17-8-6-15(7-9-17)28-20(30)29-16-5-3-4-14(10-16)21(22,23)24/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyCPQRDHAEHIKCIG-UHFFFAOYSA-N
MW431.42 g/mol
LogP5.75
Rot. Bonds6

About 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 164620420) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID164620420
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C21H20F3N5O2/c1-13(2)27-18-11-19(26-12-25-18)31-17-8-6-15(7-9-17)28-20(30)29-16-5-3-4-14(10-16)21(22,23)24/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyCPQRDHAEHIKCIG-UHFFFAOYSA-N
XLogP5.75
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 164620420) is 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CPQRDHAEHIKCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-13(2)27-18-11-19(26-12-25-18)31-17-8-6-15(7-9-17)28-20(30)29-16-5-3-4-14(10-16)21(22,23)24/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 431.42 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164620420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).