2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol

C27H37N5O3 — CID 10116652

IUPAC2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
SMILESCCc1cnc(Nc2cccc(OCCCNCCO)c2)nc1-c1c(C2CCCCC2)noc1C
InChIInChI=1S/C27H37N5O3/c1-3-20-18-29-27(30-22-11-7-12-23(17-22)34-16-8-13-28-14-15-33)31-25(20)24-19(2)35-32-26(24)21-9-5-4-6-10-21/h7,11-12,17-18,21,28,33H,3-6,8-10,13-16H2,1-2H3,(H,29,30,31)
InChIKeyIMOLOYNOBNUQFH-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.14
Rot. Bonds12

About 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol

2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol (PubChem CID 10116652) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
PubChem CID10116652
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
SMILESCCc1cnc(Nc2cccc(OCCCNCCO)c2)nc1-c1c(C2CCCCC2)noc1C
InChIInChI=1S/C27H37N5O3/c1-3-20-18-29-27(30-22-11-7-12-23(17-22)34-16-8-13-28-14-15-33)31-25(20)24-19(2)35-32-26(24)21-9-5-4-6-10-21/h7,11-12,17-18,21,28,33H,3-6,8-10,13-16H2,1-2H3,(H,29,30,31)
InChIKeyIMOLOYNOBNUQFH-UHFFFAOYSA-N
XLogP5.14
TPSA105.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.14
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-(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
4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
CID 10161050
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-(2-acetamidoethoxy)-N-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 10207552
N-[3-(3-ethylphenoxy)propyl]cyclohexanamine
CID 62598986
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127
N-cyclohexyl-4-[3-[2-(2-hydroxyethylamino)ethoxy]phenyl]-N-methylimidazole-1-carboxamide
CID 90906418
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
CID 11639816
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol?
The IUPAC name of 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol (CID 10116652) is 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol.
What is the SMILES notation for 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol?
The canonical SMILES for 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol is CCc1cnc(Nc2cccc(OCCCNCCO)c2)nc1-c1c(C2CCCCC2)noc1C.
What is the InChIKey of 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol?
The InChIKey is IMOLOYNOBNUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-3-20-18-29-27(30-22-11-7-12-23(17-22)34-16-8-13-28-14-15-33)31-25(20)24-19(2)35-32-26(24)21-9-5-4-6-10-21/h7,11-12,17-18,21,28,33H,3-6,8-10,13-16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol?
2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol has a molecular weight of 479.63 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol is sourced from PubChem (CID 10116652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).