5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide

C26H34BrN5O5 — CID 10144752

IUPAC5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1
InChIInChI=1S/C26H34BrN5O5/c1-26(2,3)16-9-10-17(27)19(15-16)37-20-12-11-18(36-20)22(33)29-21-23(34-6)30-25(31-24(21)35-7)28-13-8-14-32(4)5/h9-12,15H,8,13-14H2,1-7H3,(H,29,33)(H,28,30,31)
InChIKeyQOOFNZIBZMEXSK-UHFFFAOYSA-N
MW576.49 g/mol
LogP5.55
Rot. Bonds11

About 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide

5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide (PubChem CID 10144752) has the molecular formula C26H34BrN5O5 and a molecular weight of 576.49 g/mol. Its IUPAC name is 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide
PubChem CID10144752
Molecular FormulaC26H34BrN5O5
Molecular Weight576.49 g/mol
Exact Mass575.17
IUPAC Name5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1
InChIInChI=1S/C26H34BrN5O5/c1-26(2,3)16-9-10-17(27)19(15-16)37-20-12-11-18(36-20)22(33)29-21-23(34-6)30-25(31-24(21)35-7)28-13-8-14-32(4)5/h9-12,15H,8,13-14H2,1-7H3,(H,29,33)(H,28,30,31)
InChIKeyQOOFNZIBZMEXSK-UHFFFAOYSA-N
XLogP5.55
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 55.55
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 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide (CID 10144752) is 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1.
What is the InChIKey of 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is QOOFNZIBZMEXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O5/c1-26(2,3)16-9-10-17(27)19(15-16)37-20-12-11-18(36-20)22(33)29-21-23(34-6)30-25(31-24(21)35-7)28-13-8-14-32(4)5/h9-12,15H,8,13-14H2,1-7H3,(H,29,33)(H,28,30,31).
What are the key properties of 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 576.49 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-tert-butylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 10144752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).