2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C31H34N4O6 — CID 25218712

IUPAC2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cccc(CCNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C31H34N4O6/c1-37-24-12-8-9-21(17-24)13-14-33-31-34-20-25(30(36)32-15-16-41-23-10-6-5-7-11-23)28(35-31)22-18-26(38-2)29(40-4)27(19-22)39-3/h5-12,17-20H,13-16H2,1-4H3,(H,32,36)(H,33,34,35)
InChIKeyNENQXGONNRBALC-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.64
Rot. Bonds14

About 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218712) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218712
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cccc(CCNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C31H34N4O6/c1-37-24-12-8-9-21(17-24)13-14-33-31-34-20-25(30(36)32-15-16-41-23-10-6-5-7-11-23)28(35-31)22-18-26(38-2)29(40-4)27(19-22)39-3/h5-12,17-20H,13-16H2,1-4H3,(H,32,36)(H,33,34,35)
InChIKeyNENQXGONNRBALC-UHFFFAOYSA-N
XLogP4.64
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218712) is 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cccc(CCNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is NENQXGONNRBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-37-24-12-8-9-21(17-24)13-14-33-31-34-20-25(30(36)32-15-16-41-23-10-6-5-7-11-23)28(35-31)22-18-26(38-2)29(40-4)27(19-22)39-3/h5-12,17-20H,13-16H2,1-4H3,(H,32,36)(H,33,34,35).
What are the key properties of 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).