tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate

C19H28ClN3O4 — CID 159064653

IUPACtert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate
SMILESCCOC(C#Cc1cnc(Cl)nc1NCCCC(=O)OC(C)(C)C)COC
InChIInChI=1S/C19H28ClN3O4/c1-6-26-15(13-25-5)10-9-14-12-22-18(20)23-17(14)21-11-7-8-16(24)27-19(2,3)4/h12,15H,6-8,11,13H2,1-5H3,(H,21,22,23)
InChIKeyJYXCAZLCTIOCOV-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate

tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate (PubChem CID 159064653) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate
PubChem CID159064653
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate
SMILESCCOC(C#Cc1cnc(Cl)nc1NCCCC(=O)OC(C)(C)C)COC
InChIInChI=1S/C19H28ClN3O4/c1-6-26-15(13-25-5)10-9-14-12-22-18(20)23-17(14)21-11-7-8-16(24)27-19(2,3)4/h12,15H,6-8,11,13H2,1-5H3,(H,21,22,23)
InChIKeyJYXCAZLCTIOCOV-UHFFFAOYSA-N
XLogP3.07
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate (CID 159064653) is tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate is CCOC(C#Cc1cnc(Cl)nc1NCCCC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate?
The InChIKey is JYXCAZLCTIOCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-6-26-15(13-25-5)10-9-14-12-22-18(20)23-17(14)21-11-7-8-16(24)27-19(2,3)4/h12,15H,6-8,11,13H2,1-5H3,(H,21,22,23).
What are the key properties of tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate?
tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate has a molecular weight of 397.90 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-5-(3-ethoxy-4-methoxybut-1-ynyl)pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 159064653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).