1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C24H21ClN6O2 — CID 69378170

IUPAC1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(N(C(N)=O)c3ccccc3Cl)cc2C)n1
InChIInChI=1S/C24H21ClN6O2/c1-15-14-16(31(23(26)32)20-8-4-3-7-18(20)25)9-10-21(15)33-22-17(6-5-12-28-22)19-11-13-29-24(27-2)30-19/h3-14H,1-2H3,(H2,26,32)(H,27,29,30)
InChIKeyASUPHXRCXRDUHA-UHFFFAOYSA-N
MW460.93 g/mol
LogP5.55
Rot. Bonds6

About 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 69378170) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
PubChem CID69378170
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(N(C(N)=O)c3ccccc3Cl)cc2C)n1
InChIInChI=1S/C24H21ClN6O2/c1-15-14-16(31(23(26)32)20-8-4-3-7-18(20)25)9-10-21(15)33-22-17(6-5-12-28-22)19-11-13-29-24(27-2)30-19/h3-14H,1-2H3,(H2,26,32)(H,27,29,30)
InChIKeyASUPHXRCXRDUHA-UHFFFAOYSA-N
XLogP5.55
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.93
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 69378170) is 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(N(C(N)=O)c3ccccc3Cl)cc2C)n1.
What is the InChIKey of 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is ASUPHXRCXRDUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-15-14-16(31(23(26)32)20-8-4-3-7-18(20)25)9-10-21(15)33-22-17(6-5-12-28-22)19-11-13-29-24(27-2)30-19/h3-14H,1-2H3,(H2,26,32)(H,27,29,30).
What are the key properties of 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 460.93 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69378170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).