tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate

C14H24N4O3 — CID 114518116

IUPACtert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
SMILESCCOc1ccnc(NCCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H24N4O3/c1-5-20-11-7-10-16-12(18-11)15-8-6-9-17-13(19)21-14(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,17,19)(H,15,16,18)
InChIKeyCLDQUEKNKXKDTK-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate

tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate (PubChem CID 114518116) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
PubChem CID114518116
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Nametert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
SMILESCCOc1ccnc(NCCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H24N4O3/c1-5-20-11-7-10-16-12(18-11)15-8-6-9-17-13(19)21-14(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,17,19)(H,15,16,18)
InChIKeyCLDQUEKNKXKDTK-UHFFFAOYSA-N
XLogP2.20
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethoxypyrimidin-2-yl)-N-ethylpropane-1,3-diamine
CID 112638517
tert-butyl N-[2-[(6-ethoxy-2-pyridinyl)amino]ethyl]carbamate
CID 115735888
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 115974608
N-tert-butyl-2-[(4-ethoxypyrimidin-2-yl)amino]acetamide
CID 112638339
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
CID 115974005
tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 118429513
4-ethoxy-N-[2-(2-methoxyethoxy)ethyl]pyrimidin-2-amine
CID 112637344
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate (CID 114518116) is tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate is CCOc1ccnc(NCCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate?
The InChIKey is CLDQUEKNKXKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-5-20-11-7-10-16-12(18-11)15-8-6-9-17-13(19)21-14(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,17,19)(H,15,16,18).
What are the key properties of tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate has a molecular weight of 296.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate is sourced from PubChem (CID 114518116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).