tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate

C17H22ClN5O2 — CID 118429513

IUPACtert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc(-c2ccnc(Cl)c2)cn1
InChIInChI=1S/C17H22ClN5O2/c1-17(2,3)25-16(24)21-7-4-6-20-15-22-10-13(11-23-15)12-5-8-19-14(18)9-12/h5,8-11H,4,6-7H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyWOVGMOKWIBRZPZ-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate

tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate (PubChem CID 118429513) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
PubChem CID118429513
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Nametert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc(-c2ccnc(Cl)c2)cn1
InChIInChI=1S/C17H22ClN5O2/c1-17(2,3)25-16(24)21-7-4-6-20-15-22-10-13(11-23-15)12-5-8-19-14(18)9-12/h5,8-11H,4,6-7H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyWOVGMOKWIBRZPZ-UHFFFAOYSA-N
XLogP3.52
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
CID 114518116
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 58777640
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate (CID 118429513) is tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ncc(-c2ccnc(Cl)c2)cn1.
What is the InChIKey of tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate?
The InChIKey is WOVGMOKWIBRZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-17(2,3)25-16(24)21-7-4-6-20-15-22-10-13(11-23-15)12-5-8-19-14(18)9-12/h5,8-11H,4,6-7H2,1-3H3,(H,21,24)(H,20,22,23).
What are the key properties of tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate has a molecular weight of 363.85 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 118429513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).