2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate

C25H30N4O5 — CID 10115878

IUPAC2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc(Nc2ncc(CO)c(-c3c(C4CCCCC4)noc3C)n2)c1
InChIInChI=1S/C25H30N4O5/c1-16-22(24(29-34-16)18-7-4-3-5-8-18)23-19(15-30)14-26-25(28-23)27-20-9-6-10-21(13-20)33-12-11-32-17(2)31/h6,9-10,13-14,18,30H,3-5,7-8,11-12,15H2,1-2H3,(H,26,27,28)
InChIKeyKCBMNHHAUSUYOH-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.67
Rot. Bonds9

About 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate

2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate (PubChem CID 10115878) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate
PubChem CID10115878
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc(Nc2ncc(CO)c(-c3c(C4CCCCC4)noc3C)n2)c1
InChIInChI=1S/C25H30N4O5/c1-16-22(24(29-34-16)18-7-4-3-5-8-18)23-19(15-30)14-26-25(28-23)27-20-9-6-10-21(13-20)33-12-11-32-17(2)31/h6,9-10,13-14,18,30H,3-5,7-8,11-12,15H2,1-2H3,(H,26,27,28)
InChIKeyKCBMNHHAUSUYOH-UHFFFAOYSA-N
XLogP4.67
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
CID 10116652
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-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 10207552
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
2-[3-[[4-anilino-6-[3-(2-hydroxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]ethyl prop-2-enoate
CID 155065667
2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 155065581
[3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate
CID 155065630
N-[3-(2-methoxyethoxy)phenyl]cycloheptanamine
CID 54864785
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127
N-[3-(2-aminoethoxy)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106825950
3-amino-1-[3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 110135442

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate?
The IUPAC name of 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate (CID 10115878) is 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate?
The canonical SMILES for 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate is CC(=O)OCCOc1cccc(Nc2ncc(CO)c(-c3c(C4CCCCC4)noc3C)n2)c1.
What is the InChIKey of 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate?
The InChIKey is KCBMNHHAUSUYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-16-22(24(29-34-16)18-7-4-3-5-8-18)23-19(15-30)14-26-25(28-23)27-20-9-6-10-21(13-20)33-12-11-32-17(2)31/h6,9-10,13-14,18,30H,3-5,7-8,11-12,15H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate?
2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate has a molecular weight of 466.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate is sourced from PubChem (CID 10115878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).