tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate

C16H18ClN3O2 — CID 24901807

IUPACtert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)19-10-11-4-6-12(7-5-11)13-8-9-18-14(17)20-13/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyRTHWBXWSRBKWAJ-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate (PubChem CID 24901807) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
PubChem CID24901807
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)19-10-11-4-6-12(7-5-11)13-8-9-18-14(17)20-13/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyRTHWBXWSRBKWAJ-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate (CID 24901807) is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1.
What is the InChIKey of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
The InChIKey is RTHWBXWSRBKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)19-10-11-4-6-12(7-5-11)13-8-9-18-14(17)20-13/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 24901807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).