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

C24H22N6O2 — CID 44581528

IUPAC1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)cc2C)n1
InChIInChI=1S/C24H22N6O2/c1-16-15-18(29-24(31)28-17-7-4-3-5-8-17)10-11-21(16)32-22-19(9-6-13-26-22)20-12-14-27-23(25-2)30-20/h3-15H,1-2H3,(H,25,27,30)(H2,28,29,31)
InChIKeySNOXVTGWCWHMIO-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.33
Rot. Bonds6

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

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea (PubChem CID 44581528) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea
PubChem CID44581528
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)cc2C)n1
InChIInChI=1S/C24H22N6O2/c1-16-15-18(29-24(31)28-17-7-4-3-5-8-17)10-11-21(16)32-22-19(9-6-13-26-22)20-12-14-27-23(25-2)30-20/h3-15H,1-2H3,(H,25,27,30)(H2,28,29,31)
InChIKeySNOXVTGWCWHMIO-UHFFFAOYSA-N
XLogP5.33
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea (CID 44581528) is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)cc2C)n1.
What is the InChIKey of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea?
The InChIKey is SNOXVTGWCWHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-16-15-18(29-24(31)28-17-7-4-3-5-8-17)10-11-21(16)32-22-19(9-6-13-26-22)20-12-14-27-23(25-2)30-20/h3-15H,1-2H3,(H,25,27,30)(H2,28,29,31).
What are the key properties of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea?
1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea has a molecular weight of 426.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-phenylurea is sourced from PubChem (CID 44581528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).