tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate

C24H33ClN4O5 — CID 175068737

IUPACtert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(Cl)c2)cnn1
InChIInChI=1S/C24H33ClN4O5/c1-15(2)12-24(6,26)14-33-19-9-8-16(10-18(19)25)17-11-20(28-27-13-17)29(21(30)32-7)22(31)34-23(3,4)5/h8-11,13,15H,12,14,26H2,1-7H3
InChIKeyBYORLBYWJKEDAT-UHFFFAOYSA-N
MW493.00 g/mol
LogP5.45
Rot. Bonds7

About tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate

tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate (PubChem CID 175068737) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
PubChem CID175068737
Molecular FormulaC24H33ClN4O5
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Nametert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(Cl)c2)cnn1
InChIInChI=1S/C24H33ClN4O5/c1-15(2)12-24(6,26)14-33-19-9-8-16(10-18(19)25)17-11-20(28-27-13-17)29(21(30)32-7)22(31)34-23(3,4)5/h8-11,13,15H,12,14,26H2,1-7H3
InChIKeyBYORLBYWJKEDAT-UHFFFAOYSA-N
XLogP5.45
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate with MolForge

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Related Compounds

tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
CID 175068585
1-(2-chloro-4-pyridazin-4-ylphenoxy)-2,4-dimethylpentan-2-amine
CID 150312529
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl] carbamate
CID 118420360
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
(2S)-1-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284504
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
CID 135284503
(2S)-1-[2-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135284515
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
(2S)-1-[[2-(difluoromethyl)-6-(6-methylpyridazin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118429830
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl] carbamate
CID 175072590
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate (CID 175068737) is tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate is COC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(Cl)c2)cnn1.
What is the InChIKey of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The InChIKey is BYORLBYWJKEDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O5/c1-15(2)12-24(6,26)14-33-19-9-8-16(10-18(19)25)17-11-20(28-27-13-17)29(21(30)32-7)22(31)34-23(3,4)5/h8-11,13,15H,12,14,26H2,1-7H3.
What are the key properties of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate has a molecular weight of 493.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 175068737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).