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

C29H30N4O5 — CID 25218700

IUPAC2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H30N4O5/c1-35-24-16-21(17-25(36-2)27(24)37-3)26-23(28(34)30-14-15-38-22-12-8-5-9-13-22)19-32-29(33-26)31-18-20-10-6-4-7-11-20/h4-13,16-17,19H,14-15,18H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeyKIUIPBXOOFZATE-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.59
Rot. Bonds12

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

2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218700) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218700
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H30N4O5/c1-35-24-16-21(17-25(36-2)27(24)37-3)26-23(28(34)30-14-15-38-22-12-8-5-9-13-22)19-32-29(33-26)31-18-20-10-6-4-7-11-20/h4-13,16-17,19H,14-15,18H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeyKIUIPBXOOFZATE-UHFFFAOYSA-N
XLogP4.59
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.59
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 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218700) is 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is KIUIPBXOOFZATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-35-24-16-21(17-25(36-2)27(24)37-3)26-23(28(34)30-14-15-38-22-12-8-5-9-13-22)19-32-29(33-26)31-18-20-10-6-4-7-11-20/h4-13,16-17,19H,14-15,18H2,1-3H3,(H,30,34)(H,31,32,33).
What are the key properties of 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).