tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate

C30H39N3O3 — CID 140779000

IUPACtert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)OC(C)(C)C)c(N)c3)nc2)cc1
InChIInChI=1S/C30H39N3O3/c1-5-6-7-8-9-18-35-26-15-12-22(13-16-26)25-20-32-29(33-21-25)24-11-10-23(27(31)19-24)14-17-28(34)36-30(2,3)4/h10-13,15-16,19-21H,5-9,14,17-18,31H2,1-4H3
InChIKeyJTJPFHVSZOGOOB-UHFFFAOYSA-N
MW489.66 g/mol
LogP7.02
Rot. Bonds12

About tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate

tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate (PubChem CID 140779000) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate
PubChem CID140779000
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Nametert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)OC(C)(C)C)c(N)c3)nc2)cc1
InChIInChI=1S/C30H39N3O3/c1-5-6-7-8-9-18-35-26-15-12-22(13-16-26)25-20-32-29(33-21-25)24-11-10-23(27(31)19-24)14-17-28(34)36-30(2,3)4/h10-13,15-16,19-21H,5-9,14,17-18,31H2,1-4H3
InChIKeyJTJPFHVSZOGOOB-UHFFFAOYSA-N
XLogP7.02
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate (CID 140779000) is tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)OC(C)(C)C)c(N)c3)nc2)cc1.
What is the InChIKey of tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate?
The InChIKey is JTJPFHVSZOGOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-5-6-7-8-9-18-35-26-15-12-22(13-16-26)25-20-32-29(33-21-25)24-11-10-23(27(31)19-24)14-17-28(34)36-30(2,3)4/h10-13,15-16,19-21H,5-9,14,17-18,31H2,1-4H3.
What are the key properties of tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate?
tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate has a molecular weight of 489.66 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoate is sourced from PubChem (CID 140779000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).