tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane

C24H36ClN3O2 — CID 144863318

IUPACtert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NC1CCCCc2cc(-c3ccnc(Cl)n3)ccc21
InChIInChI=1S/C20H24ClN3O2.2C2H6/c1-20(2,3)26-19(25)24-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-22-18(21)23-16;2*1-2/h8-12,17H,4-7H2,1-3H3,(H,24,25);2*1-2H3
InChIKeyNTTCKZIJWCKBCF-UHFFFAOYSA-N
MW434.02 g/mol
LogP7.14
Rot. Bonds2

About tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane

tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane (PubChem CID 144863318) has the molecular formula C24H36ClN3O2 and a molecular weight of 434.02 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
PubChem CID144863318
Molecular FormulaC24H36ClN3O2
Molecular Weight434.02 g/mol
Exact Mass433.25
IUPAC Nametert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NC1CCCCc2cc(-c3ccnc(Cl)n3)ccc21
InChIInChI=1S/C20H24ClN3O2.2C2H6/c1-20(2,3)26-19(25)24-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-22-18(21)23-16;2*1-2/h8-12,17H,4-7H2,1-3H3,(H,24,25);2*1-2H3
InChIKeyNTTCKZIJWCKBCF-UHFFFAOYSA-N
XLogP7.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane (CID 144863318) is tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane is CC.CC.CC(C)(C)OC(=O)NC1CCCCc2cc(-c3ccnc(Cl)n3)ccc21.
What is the InChIKey of tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane?
The InChIKey is NTTCKZIJWCKBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2.2C2H6/c1-20(2,3)26-19(25)24-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-22-18(21)23-16;2*1-2/h8-12,17H,4-7H2,1-3H3,(H,24,25);2*1-2H3.
What are the key properties of tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane?
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane has a molecular weight of 434.02 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane is sourced from PubChem (CID 144863318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).