tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate

C14H23ClN4O2 — CID 88906604

IUPACtert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
SMILESCc1nc(Cl)nc(NCCCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H23ClN4O2/c1-9-10(2)18-12(15)19-11(9)16-7-6-8-17-13(20)21-14(3,4)5/h6-8H2,1-5H3,(H,17,20)(H,16,18,19)
InChIKeyBVGQMOFRJQLPTF-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 88906604) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
PubChem CID88906604
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Nametert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
SMILESCc1nc(Cl)nc(NCCCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H23ClN4O2/c1-9-10(2)18-12(15)19-11(9)16-7-6-8-17-13(20)21-14(3,4)5/h6-8H2,1-5H3,(H,17,20)(H,16,18,19)
InChIKeyBVGQMOFRJQLPTF-UHFFFAOYSA-N
XLogP3.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.07
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-chloro-2,5-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 114518265
tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 39733664
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[2-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]carbamate
CID 115674145
tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
CID 86691423
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447
tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate
CID 103880075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate (CID 88906604) is tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate is Cc1nc(Cl)nc(NCCCNC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is BVGQMOFRJQLPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-9-10(2)18-12(15)19-11(9)16-7-6-8-17-13(20)21-14(3,4)5/h6-8H2,1-5H3,(H,17,20)(H,16,18,19).
What are the key properties of tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 314.82 g/mol, XLogP of 3.07, 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-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 88906604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).