2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide

C27H34N6O4 — CID 10207552

IUPAC2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)NCCOCC(=O)Nc1cccc(Nc2ncc(C)c(-c3c(C4CCCCC4)noc3C)n2)c1
InChIInChI=1S/C27H34N6O4/c1-17-15-29-27(32-25(17)24-18(2)37-33-26(24)20-8-5-4-6-9-20)31-22-11-7-10-21(14-22)30-23(35)16-36-13-12-28-19(3)34/h7,10-11,14-15,20H,4-6,8-9,12-13,16H2,1-3H3,(H,28,34)(H,30,35)(H,29,31,32)
InChIKeyLAXTZSMMFNGBES-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.63
Rot. Bonds10

About 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide

2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 10207552) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID10207552
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)NCCOCC(=O)Nc1cccc(Nc2ncc(C)c(-c3c(C4CCCCC4)noc3C)n2)c1
InChIInChI=1S/C27H34N6O4/c1-17-15-29-27(32-25(17)24-18(2)37-33-26(24)20-8-5-4-6-9-20)31-22-11-7-10-21(14-22)30-23(35)16-36-13-12-28-19(3)34/h7,10-11,14-15,20H,4-6,8-9,12-13,16H2,1-3H3,(H,28,34)(H,30,35)(H,29,31,32)
InChIKeyLAXTZSMMFNGBES-UHFFFAOYSA-N
XLogP4.63
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
CID 10161050
4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
CID 10299430
2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate
CID 10115878
2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
CID 10116652
2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 10208222
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyclohexylbenzoate
CID 8538394
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811
N-[3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]phenyl]acetamide
CID 118788592
N-[3-[(2-methoxyacetyl)amino]phenyl]cyclohexanecarboxamide
CID 47022982

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide (CID 10207552) is 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)NCCOCC(=O)Nc1cccc(Nc2ncc(C)c(-c3c(C4CCCCC4)noc3C)n2)c1.
What is the InChIKey of 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is LAXTZSMMFNGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17-15-29-27(32-25(17)24-18(2)37-33-26(24)20-8-5-4-6-9-20)31-22-11-7-10-21(14-22)30-23(35)16-36-13-12-28-19(3)34/h7,10-11,14-15,20H,4-6,8-9,12-13,16H2,1-3H3,(H,28,34)(H,30,35)(H,29,31,32).
What are the key properties of 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide?
2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 506.61 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 10207552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).