tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate

C15H27N5O3 — CID 104932840

IUPACtert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
SMILESCCCOc1ncnc(NCCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C15H27N5O3/c1-5-9-22-13-11(16)12(19-10-20-13)17-7-6-8-18-14(21)23-15(2,3)4/h10H,5-9,16H2,1-4H3,(H,18,21)(H,17,19,20)
InChIKeyMCVWUIUUFOAZDT-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.17
Rot. Bonds8

About tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 104932840) has the molecular formula C15H27N5O3 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
PubChem CID104932840
Molecular FormulaC15H27N5O3
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Nametert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
SMILESCCCOc1ncnc(NCCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C15H27N5O3/c1-5-9-22-13-11(16)12(19-10-20-13)17-7-6-8-18-14(21)23-15(2,3)4/h10H,5-9,16H2,1-4H3,(H,18,21)(H,17,19,20)
InChIKeyMCVWUIUUFOAZDT-UHFFFAOYSA-N
XLogP2.17
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
2-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethoxy]acetamide
CID 106234455
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
CID 103880078
tert-butyl N-[3-[(7-aminoquinazolin-4-yl)amino]propyl]carbamate
CID 104932831
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517926
4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine
CID 106182344
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
CID 115777406
3-[[(5-amino-6-propoxypyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106113772
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
CID 126849670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate (CID 104932840) is tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate is CCCOc1ncnc(NCCCNC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is MCVWUIUUFOAZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O3/c1-5-9-22-13-11(16)12(19-10-20-13)17-7-6-8-18-14(21)23-15(2,3)4/h10H,5-9,16H2,1-4H3,(H,18,21)(H,17,19,20).
What are the key properties of tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 325.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 104932840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).