N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide

C27H27N5O2 — CID 122297755

IUPACN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)COCc4ccccc4)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H27N5O2/c1-19-8-10-22(11-9-19)30-25-16-26(29-20(2)28-25)31-23-12-14-24(15-13-23)32-27(33)18-34-17-21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3,(H,32,33)(H2,28,29,30,31)
InChIKeyBBLZNCJHBQTMTO-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.74
Rot. Bonds9

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

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide (PubChem CID 122297755) 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-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
PubChem CID122297755
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)COCc4ccccc4)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H27N5O2/c1-19-8-10-22(11-9-19)30-25-16-26(29-20(2)28-25)31-23-12-14-24(15-13-23)32-27(33)18-34-17-21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3,(H,32,33)(H2,28,29,30,31)
InChIKeyBBLZNCJHBQTMTO-UHFFFAOYSA-N
XLogP5.74
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122317237
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122296431
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-phenylmethoxyacetamide
CID 122295935
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide
CID 122297687
2-phenylmethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316019
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122297706
2-methyl-4-N-(4-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876865
4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide (CID 122297755) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)COCc4ccccc4)cc3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide?
The InChIKey is BBLZNCJHBQTMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-19-8-10-22(11-9-19)30-25-16-26(29-20(2)28-25)31-23-12-14-24(15-13-23)32-27(33)18-34-17-21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3,(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-phenylmethoxyacetamide?
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide has a molecular weight of 453.55 g/mol, XLogP of 5.74, 9 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-phenylmethoxyacetamide is sourced from PubChem (CID 122297755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).