tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate

C16H18ClN3O2 — CID 58659459

IUPACtert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cc2cc(Cl)ncn2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)20-12-6-4-11(5-7-12)8-13-9-14(17)19-10-18-13/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyWTVQBLLICLAKDN-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate

tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate (PubChem CID 58659459) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate
PubChem CID58659459
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cc2cc(Cl)ncn2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)20-12-6-4-11(5-7-12)8-13-9-14(17)19-10-18-13/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyWTVQBLLICLAKDN-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate (CID 58659459) is tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cc2cc(Cl)ncn2)cc1.
What is the InChIKey of tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate?
The InChIKey is WTVQBLLICLAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)20-12-6-4-11(5-7-12)8-13-9-14(17)19-10-18-13/h4-7,9-10H,8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate?
tert-butyl N-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 4.07, 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-[(6-chloropyrimidin-4-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 58659459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).