[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate

C27H33N3O2 — CID 91523701

IUPAC[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate
SMILESCCCCN(Cc1ccc(OC(C)=O)c(CC)c1)c1ncnc(-c2ccc(C)cc2)c1C
InChIInChI=1S/C27H33N3O2/c1-6-8-15-30(17-22-11-14-25(32-21(5)31)23(7-2)16-22)27-20(4)26(28-18-29-27)24-12-9-19(3)10-13-24/h9-14,16,18H,6-8,15,17H2,1-5H3
InChIKeyYLQDCWYTBBEQEF-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.05
Rot. Bonds9

About [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate

[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate (PubChem CID 91523701) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate
PubChem CID91523701
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate
SMILESCCCCN(Cc1ccc(OC(C)=O)c(CC)c1)c1ncnc(-c2ccc(C)cc2)c1C
InChIInChI=1S/C27H33N3O2/c1-6-8-15-30(17-22-11-14-25(32-21(5)31)23(7-2)16-22)27-20(4)26(28-18-29-27)24-12-9-19(3)10-13-24/h9-14,16,18H,6-8,15,17H2,1-5H3
InChIKeyYLQDCWYTBBEQEF-UHFFFAOYSA-N
XLogP6.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate
CID 18448385
ethyl 2-[4-[[[6-(4-methoxyphenyl)-5-methylpyrimidin-4-yl]-propylamino]methyl]-2-methylphenoxy]acetate
CID 58622883
2-[(6-amino-5-methylpyrimidin-4-yl)-butylamino]acetamide
CID 80821350
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
CID 18448376
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
N-butyl-6-chloro-N-ethyl-5-methylpyrimidin-4-amine
CID 63735068
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate
CID 86737403
(2,4-diethylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141368036

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate?
The IUPAC name of [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate (CID 91523701) is [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate.
What is the SMILES notation for [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate?
The canonical SMILES for [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate is CCCCN(Cc1ccc(OC(C)=O)c(CC)c1)c1ncnc(-c2ccc(C)cc2)c1C.
What is the InChIKey of [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate?
The InChIKey is YLQDCWYTBBEQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-6-8-15-30(17-22-11-14-25(32-21(5)31)23(7-2)16-22)27-20(4)26(28-18-29-27)24-12-9-19(3)10-13-24/h9-14,16,18H,6-8,15,17H2,1-5H3.
What are the key properties of [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate?
[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate has a molecular weight of 431.58 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-ethylphenyl] acetate is sourced from PubChem (CID 91523701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).