tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate

C17H30N4O2 — CID 126849670

IUPACtert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
SMILESCCC(CC)c1cc(NCCCNC(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C17H30N4O2/c1-6-13(7-2)14-11-15(21-12-20-14)18-9-8-10-19-16(22)23-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,22)(H,18,20,21)
InChIKeyHEAUGPNNRKTGFP-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.71
Rot. Bonds8

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

tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 126849670) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
PubChem CID126849670
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
SMILESCCC(CC)c1cc(NCCCNC(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C17H30N4O2/c1-6-13(7-2)14-11-15(21-12-20-14)18-9-8-10-19-16(22)23-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,22)(H,18,20,21)
InChIKeyHEAUGPNNRKTGFP-UHFFFAOYSA-N
XLogP3.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136900907
tert-butyl 3-[(6-pentan-3-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 126849675
tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
CID 103880078
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
CID 115777406
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
methyl N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]carbamate
CID 90453684
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate (CID 126849670) is tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate is CCC(CC)c1cc(NCCCNC(=O)OC(C)(C)C)ncn1.
What is the InChIKey of tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is HEAUGPNNRKTGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-6-13(7-2)14-11-15(21-12-20-14)18-9-8-10-19-16(22)23-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 126849670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).