N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide

C30H25N5O3 — CID 46929643

IUPACN-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C)n1
InChIInChI=1S/C30H25N5O3/c1-20-19-21(34-28(36)24-11-6-7-13-27(24)37-22-9-4-3-5-10-22)14-15-26(20)38-29-23(12-8-17-32-29)25-16-18-33-30(31-2)35-25/h3-19H,1-2H3,(H,34,36)(H,31,33,35)
InChIKeyOXCBIRNMZPQWLB-UHFFFAOYSA-N
MW503.56 g/mol
LogP6.73
Rot. Bonds8

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

N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide (PubChem CID 46929643) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide
PubChem CID46929643
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC NameN-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C)n1
InChIInChI=1S/C30H25N5O3/c1-20-19-21(34-28(36)24-11-6-7-13-27(24)37-22-9-4-3-5-10-22)14-15-26(20)38-29-23(12-8-17-32-29)25-16-18-33-30(31-2)35-25/h3-19H,1-2H3,(H,34,36)(H,31,33,35)
InChIKeyOXCBIRNMZPQWLB-UHFFFAOYSA-N
XLogP6.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide?
The IUPAC name of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide (CID 46929643) is N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide?
The canonical SMILES for N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C)n1.
What is the InChIKey of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide?
The InChIKey is OXCBIRNMZPQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c1-20-19-21(34-28(36)24-11-6-7-13-27(24)37-22-9-4-3-5-10-22)14-15-26(20)38-29-23(12-8-17-32-29)25-16-18-33-30(31-2)35-25/h3-19H,1-2H3,(H,34,36)(H,31,33,35).
What are the key properties of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide?
N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide has a molecular weight of 503.56 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-phenoxybenzamide is sourced from PubChem (CID 46929643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).