1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea

C24H18ClF3N6O3 — CID 118596513

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N6O3/c1-36-19-7-14(24(26,27)28)6-16(9-19)33-22(35)34-17-11-31-23(32-12-17)37-18-4-2-13(3-5-18)20-8-15(25)10-30-21(20)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35)
InChIKeyQYOPDHAZRDZPNV-UHFFFAOYSA-N
MW530.89 g/mol
LogP6.24
Rot. Bonds6

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596513) has the molecular formula C24H18ClF3N6O3 and a molecular weight of 530.89 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID118596513
Molecular FormulaC24H18ClF3N6O3
Molecular Weight530.89 g/mol
Exact Mass530.11
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N6O3/c1-36-19-7-14(24(26,27)28)6-16(9-19)33-22(35)34-17-11-31-23(32-12-17)37-18-4-2-13(3-5-18)20-8-15(25)10-30-21(20)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35)
InChIKeyQYOPDHAZRDZPNV-UHFFFAOYSA-N
XLogP6.24
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea (CID 118596513) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea is COc1cc(NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QYOPDHAZRDZPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O3/c1-36-19-7-14(24(26,27)28)6-16(9-19)33-22(35)34-17-11-31-23(32-12-17)37-18-4-2-13(3-5-18)20-8-15(25)10-30-21(20)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 530.89 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).