tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C19H22ClN3O2 — CID 122646758

IUPACtert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCc2cc(-c3cc(Cl)ncn3)ccc21
InChIInChI=1S/C19H22ClN3O2/c1-19(2,3)25-18(24)23-15-6-4-5-12-9-13(7-8-14(12)15)16-10-17(20)22-11-21-16/h7-11,15H,4-6H2,1-3H3,(H,23,24)
InChIKeyJNLUFHSBBVDQIF-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 122646758) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID122646758
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Nametert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCc2cc(-c3cc(Cl)ncn3)ccc21
InChIInChI=1S/C19H22ClN3O2/c1-19(2,3)25-18(24)23-15-6-4-5-12-9-13(7-8-14(12)15)16-10-17(20)22-11-21-16/h7-11,15H,4-6H2,1-3H3,(H,23,24)
InChIKeyJNLUFHSBBVDQIF-UHFFFAOYSA-N
XLogP4.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 122646758) is tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCCc2cc(-c3cc(Cl)ncn3)ccc21.
What is the InChIKey of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is JNLUFHSBBVDQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-19(2,3)25-18(24)23-15-6-4-5-12-9-13(7-8-14(12)15)16-10-17(20)22-11-21-16/h7-11,15H,4-6H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 359.86 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 122646758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).