4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine

C27H37N5O3 — CID 10299430

IUPAC4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
SMILESCOCCNCCCOc1cccc(Nc2ncc(C)c(-c3c(C4CCCCC4)noc3C)n2)c1
InChIInChI=1S/C27H37N5O3/c1-19-18-29-27(30-22-11-7-12-23(17-22)34-15-8-13-28-14-16-33-3)31-25(19)24-20(2)35-32-26(24)21-9-5-4-6-10-21/h7,11-12,17-18,21,28H,4-6,8-10,13-16H2,1-3H3,(H,29,30,31)
InChIKeyWLNPMPJUBZPYBU-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.54
Rot. Bonds12

About 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine

4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine (PubChem CID 10299430) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
PubChem CID10299430
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine
SMILESCOCCNCCCOc1cccc(Nc2ncc(C)c(-c3c(C4CCCCC4)noc3C)n2)c1
InChIInChI=1S/C27H37N5O3/c1-19-18-29-27(30-22-11-7-12-23(17-22)34-15-8-13-28-14-16-33-3)31-25(19)24-20(2)35-32-26(24)21-9-5-4-6-10-21/h7,11-12,17-18,21,28H,4-6,8-10,13-16H2,1-3H3,(H,29,30,31)
InChIKeyWLNPMPJUBZPYBU-UHFFFAOYSA-N
XLogP5.54
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
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
2-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-ethylpyrimidin-2-yl]amino]phenoxy]propylamino]ethanol
CID 10116652
2-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]phenoxy]ethyl acetate
CID 10115878
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
N-(2-methoxyethyl)-3-(3-methoxyphenoxy)propan-1-amine
CID 62573044
N-[3-(2-methoxyethoxy)phenyl]cycloheptanamine
CID 54864785
3-(2-methoxyethoxy)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine
CID 103605684
3-(3-ethylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599161
N-(2-methoxyethyl)-4-(3-methoxyphenoxy)butan-1-amine
CID 62572887
N-[2-(3-chlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 60684435
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine (CID 10299430) is 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine is COCCNCCCOc1cccc(Nc2ncc(C)c(-c3c(C4CCCCC4)noc3C)n2)c1.
What is the InChIKey of 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine?
The InChIKey is WLNPMPJUBZPYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-19-18-29-27(30-22-11-7-12-23(17-22)34-15-8-13-28-14-16-33-3)31-25(19)24-20(2)35-32-26(24)21-9-5-4-6-10-21/h7,11-12,17-18,21,28H,4-6,8-10,13-16H2,1-3H3,(H,29,30,31).
What are the key properties of 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine?
4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 479.63 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)-N-[3-[3-(2-methoxyethylamino)propoxy]phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 10299430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).