2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C30H32N4O5 — CID 25218701

IUPAC2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N4O5/c1-34(20-21-11-7-5-8-12-21)30-32-19-24(29(35)31-15-16-39-23-13-9-6-10-14-23)27(33-30)22-17-25(36-2)28(38-4)26(18-22)37-3/h5-14,17-19H,15-16,20H2,1-4H3,(H,31,35)
InChIKeyPPXZFMRUTAQVCT-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.61
Rot. Bonds12

About 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218701) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218701
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N4O5/c1-34(20-21-11-7-5-8-12-21)30-32-19-24(29(35)31-15-16-39-23-13-9-6-10-14-23)27(33-30)22-17-25(36-2)28(38-4)26(18-22)37-3/h5-14,17-19H,15-16,20H2,1-4H3,(H,31,35)
InChIKeyPPXZFMRUTAQVCT-UHFFFAOYSA-N
XLogP4.61
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218701) is 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is PPXZFMRUTAQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-34(20-21-11-7-5-8-12-21)30-32-19-24(29(35)31-15-16-39-23-13-9-6-10-14-23)27(33-30)22-17-25(36-2)28(38-4)26(18-22)37-3/h5-14,17-19H,15-16,20H2,1-4H3,(H,31,35).
What are the key properties of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).