butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate

C24H26N4O3 — CID 70853511

IUPACbutyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate
SMILESCCCCOC(=O)c1cc(-c2ccc(-c3cccnc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H26N4O3/c1-2-3-13-31-23(29)22-16-21(26-24(27-22)28-11-14-30-15-12-28)19-8-6-18(7-9-19)20-5-4-10-25-17-20/h4-10,16-17H,2-3,11-15H2,1H3
InChIKeyMWXACAGNGSACSO-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.00
Rot. Bonds7

About butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate

butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate (PubChem CID 70853511) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate
PubChem CID70853511
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namebutyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate
SMILESCCCCOC(=O)c1cc(-c2ccc(-c3cccnc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H26N4O3/c1-2-3-13-31-23(29)22-16-21(26-24(27-22)28-11-14-30-15-12-28)19-8-6-18(7-9-19)20-5-4-10-25-17-20/h4-10,16-17H,2-3,11-15H2,1H3
InChIKeyMWXACAGNGSACSO-UHFFFAOYSA-N
XLogP4.00
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate (CID 70853511) is butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate is CCCCOC(=O)c1cc(-c2ccc(-c3cccnc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate?
The InChIKey is MWXACAGNGSACSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-2-3-13-31-23(29)22-16-21(26-24(27-22)28-11-14-30-15-12-28)19-8-6-18(7-9-19)20-5-4-10-25-17-20/h4-10,16-17H,2-3,11-15H2,1H3.
What are the key properties of butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate?
butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-morpholin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 70853511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).