tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate

C14H25N5O3 — CID 104932898

IUPACtert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
SMILESCCCOc1ncnc(NCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C14H25N5O3/c1-5-8-21-12-10(15)11(18-9-19-12)16-6-7-17-13(20)22-14(2,3)4/h9H,5-8,15H2,1-4H3,(H,17,20)(H,16,18,19)
InChIKeyVZWOELNSDOBGOZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.78
Rot. Bonds7

About tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate (PubChem CID 104932898) has the molecular formula C14H25N5O3 and a molecular weight of 311.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
PubChem CID104932898
Molecular FormulaC14H25N5O3
Molecular Weight311.39 g/mol
Exact Mass311.20
IUPAC Nametert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
SMILESCCCOc1ncnc(NCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C14H25N5O3/c1-5-8-21-12-10(15)11(18-9-19-12)16-6-7-17-13(20)22-14(2,3)4/h9H,5-8,15H2,1-4H3,(H,17,20)(H,16,18,19)
InChIKeyVZWOELNSDOBGOZ-UHFFFAOYSA-N
XLogP1.78
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.78
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-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
2-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethoxy]acetamide
CID 106234455
3-[(5-amino-6-propoxypyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
CID 106167427
4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine
CID 106182344
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879
3-[[(5-amino-6-propoxypyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106113772
tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate
CID 162004340
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
4-N-[(3-ethyl-2-pyridinyl)methyl]-6-propoxypyrimidine-4,5-diamine
CID 82733718
4-(3-methoxy-3-methylbutoxy)-6-propoxypyrimidin-5-amine
CID 106664845
2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-N-tert-butylacetamide
CID 115356044
6-propoxy-4-N-(pyridazin-3-ylmethyl)pyrimidine-4,5-diamine
CID 106894823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate (CID 104932898) is tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate is CCCOc1ncnc(NCCNC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate?
The InChIKey is VZWOELNSDOBGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3/c1-5-8-21-12-10(15)11(18-9-19-12)16-6-7-17-13(20)22-14(2,3)4/h9H,5-8,15H2,1-4H3,(H,17,20)(H,16,18,19).
What are the key properties of tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate has a molecular weight of 311.39 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 104932898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).