tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate

C15H23ClN4O2 — CID 103880075

IUPACtert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-8-4-7-17-12-9-11(16)19-13(20-12)10-5-6-10/h9-10H,4-8H2,1-3H3,(H,18,21)(H,17,19,20)
InChIKeyLWSMSMVBSGSVCR-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 103880075) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate
PubChem CID103880075
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-8-4-7-17-12-9-11(16)19-13(20-12)10-5-6-10/h9-10H,4-8H2,1-3H3,(H,18,21)(H,17,19,20)
InChIKeyLWSMSMVBSGSVCR-UHFFFAOYSA-N
XLogP3.33
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.33
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-chloro-2-cyclopropylpyrimidin-4-yl)amino]propan-1-ol
CID 80953184
5-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]pentanamide
CID 114162665
6-chloro-2-cyclopropyl-N-(3-cyclopropylpropyl)pyrimidin-4-amine
CID 115875632
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]butan-1-ol
CID 106842916
N-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 80953399
N-tert-butyl-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]acetamide
CID 113293276
tert-butyl N-[[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421724
6-chloro-2-cyclopropyl-N-(2-ethylsulfonylethyl)pyrimidin-4-amine
CID 103880067
tert-butyl N-[2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]carbamate
CID 136977515
tert-butyl N-[2-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]carbamate
CID 114518283
6-chloro-2-cyclopropyl-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]pyrimidin-4-amine
CID 133419292
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate (CID 103880075) is tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1cc(Cl)nc(C2CC2)n1.
What is the InChIKey of tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is LWSMSMVBSGSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-8-4-7-17-12-9-11(16)19-13(20-12)10-5-6-10/h9-10H,4-8H2,1-3H3,(H,18,21)(H,17,19,20).
What are the key properties of tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 326.83 g/mol, XLogP of 3.33, 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-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 103880075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).