2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

C29H31N5O4 — CID 25218728

IUPAC2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1
InChIInChI=1S/C29H31N5O4/c1-4-34(20-21-11-7-5-8-12-21)29-31-19-24(27(35)30-17-18-38-22-13-9-6-10-14-22)26(33-29)23-15-16-25(36-2)32-28(23)37-3/h5-16,19H,4,17-18,20H2,1-3H3,(H,30,35)
InChIKeyNSMIFZBHUSVSID-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.39
Rot. Bonds12

About 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218728) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
PubChem CID25218728
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1
InChIInChI=1S/C29H31N5O4/c1-4-34(20-21-11-7-5-8-12-21)29-31-19-24(27(35)30-17-18-38-22-13-9-6-10-14-22)26(33-29)23-15-16-25(36-2)32-28(23)37-3/h5-16,19H,4,17-18,20H2,1-3H3,(H,30,35)
InChIKeyNSMIFZBHUSVSID-UHFFFAOYSA-N
XLogP4.39
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218728) is 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is NSMIFZBHUSVSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-4-34(20-21-11-7-5-8-12-21)29-31-19-24(27(35)30-17-18-38-22-13-9-6-10-14-22)26(33-29)23-15-16-25(36-2)32-28(23)37-3/h5-16,19H,4,17-18,20H2,1-3H3,(H,30,35).
What are the key properties of 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).