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

C12H19FN4O2 — CID 114518267

IUPACtert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cc(F)ncn1
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-11(18)15-6-4-5-14-10-7-9(13)16-8-17-10/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeySDORKDHARFWEQC-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.94
Rot. Bonds5

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

tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 114518267) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate
PubChem CID114518267
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Nametert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cc(F)ncn1
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-11(18)15-6-4-5-14-10-7-9(13)16-8-17-10/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeySDORKDHARFWEQC-UHFFFAOYSA-N
XLogP1.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.94
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 4-(6-aminopyrimidin-4-yl)piperazine-1-carboxylate
CID 21934614
ethyl N-(6-aminopyrimidin-4-yl)carbamate
CID 251570
tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
Diethyl pyrimidine-4,6-diyldicarbamate
CID 251571
tert-butyl N-(4-fluoropyrimidin-2-yl)-N-propylcarbamate
CID 121444062
tert-butyl N-{2-[(6-fluoropyrimidin-4-yl)amino]ethyl}carbamate
CID 114518300
tert-butyl N-(6-bromopyrimidin-4-yl)carbamate
CID 122705882
Tert-butyl N-(pyrimidin-4-YL)carbamate
CID 86810506
tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
CID 127265874
ethyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]carbamate
CID 20208676
ethyl N-[5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentyl]carbamate
CID 20208682
{(R)-1-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-propyl}-carbamic acid tert-butyl ester
CID 57898472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate (CID 114518267) is tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1cc(F)ncn1.
What is the InChIKey of tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is SDORKDHARFWEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-12(2,3)19-11(18)15-6-4-5-14-10-7-9(13)16-8-17-10/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-fluoropyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 270.31 g/mol, XLogP of 1.94, 5 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-fluoropyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 114518267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).