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

C30H32N4O6 — CID 25218704

IUPAC2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C30H32N4O6/c1-36-22-12-10-20(11-13-22)18-32-30-33-19-24(29(35)31-14-15-40-23-8-6-5-7-9-23)27(34-30)21-16-25(37-2)28(39-4)26(17-21)38-3/h5-13,16-17,19H,14-15,18H2,1-4H3,(H,31,35)(H,32,33,34)
InChIKeyCLINIMPOUCLOTA-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.60
Rot. Bonds13

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

2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218704) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218704
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C30H32N4O6/c1-36-22-12-10-20(11-13-22)18-32-30-33-19-24(29(35)31-14-15-40-23-8-6-5-7-9-23)27(34-30)21-16-25(37-2)28(39-4)26(17-21)38-3/h5-13,16-17,19H,14-15,18H2,1-4H3,(H,31,35)(H,32,33,34)
InChIKeyCLINIMPOUCLOTA-UHFFFAOYSA-N
XLogP4.60
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.60
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-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218704) is 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1ccc(CNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is CLINIMPOUCLOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-36-22-12-10-20(11-13-22)18-32-30-33-19-24(29(35)31-14-15-40-23-8-6-5-7-9-23)27(34-30)21-16-25(37-2)28(39-4)26(17-21)38-3/h5-13,16-17,19H,14-15,18H2,1-4H3,(H,31,35)(H,32,33,34).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).