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

C15H16ClN3O2 — CID 24902045

IUPACtert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(Cl)ncn2)cc1
InChIInChI=1S/C15H16ClN3O2/c1-15(2,3)21-14(20)19-11-6-4-10(5-7-11)12-8-13(16)18-9-17-12/h4-9H,1-3H3,(H,19,20)
InChIKeyMPRHRPOLBAKEAN-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.14
Rot. Bonds2

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

tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate (PubChem CID 24902045) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate
PubChem CID24902045
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Nametert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(Cl)ncn2)cc1
InChIInChI=1S/C15H16ClN3O2/c1-15(2,3)21-14(20)19-11-6-4-10(5-7-11)12-8-13(16)18-9-17-12/h4-9H,1-3H3,(H,19,20)
InChIKeyMPRHRPOLBAKEAN-UHFFFAOYSA-N
XLogP4.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.14
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)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate (CID 24902045) is tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(Cl)ncn2)cc1.
What is the InChIKey of tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate?
The InChIKey is MPRHRPOLBAKEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-15(2,3)21-14(20)19-11-6-4-10(5-7-11)12-8-13(16)18-9-17-12/h4-9H,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate?
tert-butyl N-[4-(6-chloropyrimidin-4-yl)phenyl]carbamate has a molecular weight of 305.77 g/mol, XLogP of 4.14, 2 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)phenyl]carbamate is sourced from PubChem (CID 24902045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).