N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide

C27H27N5O2 — CID 122297687

IUPACN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)COc4cccc(C)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H27N5O2/c1-18-7-9-21(10-8-18)30-25-16-26(29-20(3)28-25)31-22-11-13-23(14-12-22)32-27(33)17-34-24-6-4-5-19(2)15-24/h4-16H,17H2,1-3H3,(H,32,33)(H2,28,29,30,31)
InChIKeyLPNRHXGEIFOERZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.91
Rot. Bonds8

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide (PubChem CID 122297687) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide
PubChem CID122297687
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)COc4cccc(C)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H27N5O2/c1-18-7-9-21(10-8-18)30-25-16-26(29-20(3)28-25)31-22-11-13-23(14-12-22)32-27(33)17-34-24-6-4-5-19(2)15-24/h4-16H,17H2,1-3H3,(H,32,33)(H2,28,29,30,31)
InChIKeyLPNRHXGEIFOERZ-UHFFFAOYSA-N
XLogP5.91
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
2-(3-methylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153755
2-(3-methylphenoxy)-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]acetamide
CID 122354678
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
2-(3-methylphenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720239
2-(3-acetylphenoxy)-N-(4-methylphenyl)acetamide
CID 2616941
N-(4-methylphenyl)-2-(3-phenoxyphenoxy)acetamide
CID 23904816
N-[4-[[2-methyl-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112877053
N-[4-(3-acetamidoanilino)phenyl]-2-(4-methylphenoxy)acetamide
CID 112988313

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide (CID 122297687) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)COc4cccc(C)c4)cc3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is LPNRHXGEIFOERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-7-9-21(10-8-18)30-25-16-26(29-20(3)28-25)31-22-11-13-23(14-12-22)32-27(33)17-34-24-6-4-5-19(2)15-24/h4-16H,17H2,1-3H3,(H,32,33)(H2,28,29,30,31).
What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide?
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 453.55 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 122297687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).