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

C29H30N4O4 — CID 25218727

IUPAC2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1cc(OC)cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1
InChIInChI=1S/C29H30N4O4/c1-33(20-21-10-6-4-7-11-21)29-31-19-26(28(34)30-14-15-37-23-12-8-5-9-13-23)27(32-29)22-16-24(35-2)18-25(17-22)36-3/h4-13,16-19H,14-15,20H2,1-3H3,(H,30,34)
InChIKeyGIXFYQXHAQNYQI-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.61
Rot. Bonds11

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

2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218727) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
PubChem CID25218727
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1cc(OC)cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1
InChIInChI=1S/C29H30N4O4/c1-33(20-21-10-6-4-7-11-21)29-31-19-26(28(34)30-14-15-37-23-12-8-5-9-13-23)27(32-29)22-16-24(35-2)18-25(17-22)36-3/h4-13,16-19H,14-15,20H2,1-3H3,(H,30,34)
InChIKeyGIXFYQXHAQNYQI-UHFFFAOYSA-N
XLogP4.61
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218727) is 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is COc1cc(OC)cc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is GIXFYQXHAQNYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-33(20-21-10-6-4-7-11-21)29-31-19-26(28(34)30-14-15-37-23-12-8-5-9-13-23)27(32-29)22-16-24(35-2)18-25(17-22)36-3/h4-13,16-19H,14-15,20H2,1-3H3,(H,30,34).
What are the key properties of 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).