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

C14H23FN4O2 — CID 103880078

IUPACtert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
SMILESCCc1ncnc(NCCCNC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C14H23FN4O2/c1-5-10-11(15)12(19-9-18-10)16-7-6-8-17-13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,17,20)(H,16,18,19)
InChIKeyBQHSMPTUXLYRPT-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.50
Rot. Bonds6

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

tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 103880078) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
PubChem CID103880078
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Nametert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
SMILESCCc1ncnc(NCCCNC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C14H23FN4O2/c1-5-10-11(15)12(19-9-18-10)16-7-6-8-17-13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,17,20)(H,16,18,19)
InChIKeyBQHSMPTUXLYRPT-UHFFFAOYSA-N
XLogP2.50
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.50
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

3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061059
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
6-ethyl-5-fluoro-N-(3-propoxypropyl)pyrimidin-4-amine
CID 114045642
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
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
6-ethyl-5-fluoro-N-(2-propan-2-yloxyethyl)pyrimidin-4-amine
CID 104577121
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
CID 115777406
tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
CID 126849670
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate (CID 103880078) is tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate is CCc1ncnc(NCCCNC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is BQHSMPTUXLYRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-5-10-11(15)12(19-9-18-10)16-7-6-8-17-13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,17,20)(H,16,18,19).
What are the key properties of tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 298.36 g/mol, XLogP of 2.50, 6 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-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 103880078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).