ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate

C29H35N3O5 — CID 155338180

IUPACethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2c(C)cc(C(C)(C)C)cc2OC(C)=O)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C29H35N3O5/c1-9-36-28(34)25-18(3)31-27(32-26(25)30-16-20-10-12-22(35-8)13-11-20)24-17(2)14-21(29(5,6)7)15-23(24)37-19(4)33/h10-15H,9,16H2,1-8H3,(H,30,31,32)
InChIKeyDBWARNQCIZGIJY-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.78
Rot. Bonds8

About ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate

ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate (PubChem CID 155338180) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
PubChem CID155338180
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nameethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2c(C)cc(C(C)(C)C)cc2OC(C)=O)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C29H35N3O5/c1-9-36-28(34)25-18(3)31-27(32-26(25)30-16-20-10-12-22(35-8)13-11-20)24-17(2)14-21(29(5,6)7)15-23(24)37-19(4)33/h10-15H,9,16H2,1-8H3,(H,30,31,32)
InChIKeyDBWARNQCIZGIJY-UHFFFAOYSA-N
XLogP5.78
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate (CID 155338180) is ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2c(C)cc(C(C)(C)C)cc2OC(C)=O)nc1NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
The InChIKey is DBWARNQCIZGIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-9-36-28(34)25-18(3)31-27(32-26(25)30-16-20-10-12-22(35-8)13-11-20)24-17(2)14-21(29(5,6)7)15-23(24)37-19(4)33/h10-15H,9,16H2,1-8H3,(H,30,31,32).
What are the key properties of ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate?
ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 155338180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).