N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C30H32N4O5 — CID 25218709

IUPACN-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N4O5/c1-36-25-18-22(19-26(37-2)28(25)38-3)27-24(29(35)31-16-17-39-23-12-8-5-9-13-23)20-33-30(34-27)32-15-14-21-10-6-4-7-11-21/h4-13,18-20H,14-17H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyGDFKHFCBPOXZML-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.63
Rot. Bonds13

About N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218709) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218709
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC NameN-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N4O5/c1-36-25-18-22(19-26(37-2)28(25)38-3)27-24(29(35)31-16-17-39-23-12-8-5-9-13-23)20-33-30(34-27)32-15-14-21-10-6-4-7-11-21/h4-13,18-20H,14-17H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyGDFKHFCBPOXZML-UHFFFAOYSA-N
XLogP4.63
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
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 N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218709) is N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(NCCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is GDFKHFCBPOXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-36-25-18-22(19-26(37-2)28(25)38-3)27-24(29(35)31-16-17-39-23-12-8-5-9-13-23)20-33-30(34-27)32-15-14-21-10-6-4-7-11-21/h4-13,18-20H,14-17H2,1-3H3,(H,31,35)(H,32,33,34).
What are the key properties of N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-(2-phenylethylamino)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).