tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate

C19H27BrN4O3 — CID 123998355

IUPACtert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCCOc1nc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(Br)cc1C#N
InChIInChI=1S/C19H27BrN4O3/c1-5-26-17-12(11-21)10-15(20)16(24-17)22-13-6-8-14(9-7-13)23-18(25)27-19(2,3)4/h10,13-14H,5-9H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOJJWXCNSXVUYIY-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 123998355) has the molecular formula C19H27BrN4O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID123998355
Molecular FormulaC19H27BrN4O3
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Nametert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCCOc1nc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(Br)cc1C#N
InChIInChI=1S/C19H27BrN4O3/c1-5-26-17-12(11-21)10-15(20)16(24-17)22-13-6-8-14(9-7-13)23-18(25)27-19(2,3)4/h10,13-14H,5-9H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOJJWXCNSXVUYIY-UHFFFAOYSA-N
XLogP4.36
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
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tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
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tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
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tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate (CID 123998355) is tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate is CCOc1nc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(Br)cc1C#N.
What is the InChIKey of tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is OJJWXCNSXVUYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O3/c1-5-26-17-12(11-21)10-15(20)16(24-17)22-13-6-8-14(9-7-13)23-18(25)27-19(2,3)4/h10,13-14H,5-9H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate has a molecular weight of 439.35 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 123998355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).